REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3aq0_1_D DATA FIRST_RESID 8 DATA SEQUENCE LDPFSLVADE LSLLSNKLRE MVLAEVPKLA SAAEYFFKXX XXXKQFRSTI DATA SEQUENCE LLLMATALDX XXXXXXXXXX XXXXXSELRV RQRGIAEITE MIHVASLLHD DATA SEQUENCE DVLDDAXXXX XXXXLNVVMG NKMSVLAGDF LLSRACGALA ALKNTEVVAL DATA SEQUENCE LATAVEHLVT GETMEITSST AARYSMDYYM QKTYYKTASL ISNSCKAVAV DATA SEQUENCE LTGQTAEVAV LAFEYGRNLG LAFQLIDDIL DFTGTSASLG KGSLSDIRHG DATA SEQUENCE VITAPILFAM EEFPQLREVV DQVAADPRNV DIALEYLGKS KGIQRARELA DATA SEQUENCE MEHANLAAAA IGSLPETDNE DVKRSRRALI DLTHRVITRN K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.966 176.870 0.160 0.000 1.165 8 L CA 0.000 54.947 54.840 0.179 0.000 0.813 8 L CB 0.000 42.114 42.059 0.091 0.000 0.961 9 D N 0.336 120.785 120.400 0.081 0.000 2.320 9 D HA 0.056 4.696 4.640 -0.000 0.000 0.228 9 D C -1.166 175.116 176.300 -0.030 0.000 0.978 9 D CA 0.803 54.818 54.000 0.026 0.000 0.905 9 D CB -0.482 40.319 40.800 0.002 0.000 1.051 9 D HN 0.139 nan 8.370 nan 0.000 0.471 10 P HA -0.102 nan 4.420 nan 0.000 0.218 10 P C 0.982 178.113 177.300 -0.282 0.000 1.146 10 P CA 0.986 63.931 63.100 -0.259 0.000 0.813 10 P CB -0.148 31.303 31.700 -0.416 0.000 0.778 11 F N -0.425 119.524 119.950 -0.001 0.000 2.206 11 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 11 F C 2.313 178.113 175.800 -0.001 0.000 1.090 11 F CA 1.222 59.222 58.000 -0.001 0.000 1.323 11 F CB -1.429 37.571 39.000 -0.001 0.000 1.028 11 F HN -0.136 nan 8.300 nan 0.000 0.492 12 S N 0.284 116.080 115.700 0.161 0.000 2.481 12 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 12 S C 1.891 176.520 174.600 0.049 0.000 0.996 12 S CA 0.527 58.782 58.200 0.091 0.000 0.942 12 S CB -0.420 62.821 63.200 0.069 0.000 0.768 12 S HN 0.241 nan 8.310 nan 0.000 0.520 13 L N 1.786 123.025 121.223 0.026 0.000 2.156 13 L HA 0.195 4.535 4.340 -0.000 0.000 0.208 13 L C 1.613 178.490 176.870 0.012 0.000 1.095 13 L CA 1.294 56.137 54.840 0.005 0.000 0.770 13 L CB -0.135 41.910 42.059 -0.022 0.000 0.914 13 L HN 0.304 nan 8.230 nan 0.000 0.439 14 V N -2.169 117.761 119.914 0.026 0.000 3.078 14 V HA 0.491 4.611 4.120 -0.000 0.000 0.344 14 V C 1.689 177.812 176.094 0.049 0.000 1.409 14 V CA 0.473 62.790 62.300 0.030 0.000 1.146 14 V CB -0.111 31.723 31.823 0.019 0.000 1.126 14 V HN 0.249 nan 8.190 nan 0.000 0.513 15 A N -0.011 122.844 122.820 0.058 0.000 1.972 15 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 15 A C 1.789 179.396 177.584 0.038 0.000 1.169 15 A CA 2.066 54.140 52.037 0.060 0.000 0.635 15 A CB -0.448 18.588 19.000 0.060 0.000 0.810 15 A HN 0.594 nan 8.150 nan 0.000 0.446 16 D N -0.239 120.178 120.400 0.028 0.000 2.117 16 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 16 D C 1.916 178.227 176.300 0.018 0.000 0.987 16 D CA 1.475 55.487 54.000 0.020 0.000 0.829 16 D CB -0.263 40.546 40.800 0.015 0.000 0.961 16 D HN 0.646 nan 8.370 nan 0.000 0.460 17 E N -0.052 120.160 120.200 0.021 0.000 2.112 17 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 17 E C 2.398 179.012 176.600 0.022 0.000 0.979 17 E CA 0.010 56.422 56.400 0.018 0.000 0.814 17 E CB 0.063 29.773 29.700 0.017 0.000 0.762 17 E HN 0.217 nan 8.360 nan 0.000 0.460 18 L N 0.623 121.865 121.223 0.032 0.000 2.079 18 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 18 L C 2.638 179.522 176.870 0.023 0.000 1.081 18 L CA 0.853 55.714 54.840 0.036 0.000 0.752 18 L CB -0.312 41.781 42.059 0.057 0.000 0.896 18 L HN 0.103 nan 8.230 nan 0.000 0.433 19 S N -0.240 115.472 115.700 0.020 0.000 2.355 19 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 19 S C 1.956 176.561 174.600 0.009 0.000 1.031 19 S CA 1.027 59.234 58.200 0.012 0.000 0.993 19 S CB -0.142 63.064 63.200 0.011 0.000 0.859 19 S HN 0.273 nan 8.310 nan 0.000 0.453 20 L N 1.087 122.316 121.223 0.010 0.000 1.989 20 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 20 L C 2.468 179.343 176.870 0.008 0.000 1.071 20 L CA 1.318 56.163 54.840 0.008 0.000 0.749 20 L CB -0.809 41.255 42.059 0.008 0.000 0.890 20 L HN 0.340 nan 8.230 nan 0.000 0.431 21 L N -0.479 120.751 121.223 0.010 0.000 2.089 21 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 21 L C 2.168 179.042 176.870 0.008 0.000 1.079 21 L CA 1.060 55.906 54.840 0.010 0.000 0.758 21 L CB -0.422 41.646 42.059 0.015 0.000 0.891 21 L HN 0.197 nan 8.230 nan 0.000 0.433 22 S N 0.206 115.910 115.700 0.007 0.000 2.954 22 S HA -0.052 4.418 4.470 -0.000 0.000 0.234 22 S C 1.291 175.892 174.600 0.001 0.000 0.978 22 S CA 0.434 58.636 58.200 0.003 0.000 1.045 22 S CB -0.627 62.573 63.200 0.000 0.000 0.807 22 S HN 0.571 nan 8.310 nan 0.000 0.508 23 N N 2.575 121.277 118.700 0.002 0.000 2.216 23 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 23 N C 1.402 176.912 175.510 0.000 0.000 1.017 23 N CA 1.154 54.205 53.050 0.001 0.000 0.861 23 N CB -0.478 38.011 38.487 0.002 0.000 0.986 23 N HN 0.328 nan 8.380 nan 0.000 0.428 24 K N 0.741 121.142 120.400 0.001 0.000 2.385 24 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 24 K C 1.537 178.137 176.600 -0.000 0.000 1.044 24 K CA 1.040 57.328 56.287 0.001 0.000 0.933 24 K CB -0.289 32.212 32.500 0.002 0.000 0.744 24 K HN 0.393 nan 8.250 nan 0.000 0.479 25 L N 0.219 121.441 121.223 -0.001 0.000 2.046 25 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 25 L C 2.813 179.681 176.870 -0.003 0.000 1.077 25 L CA 1.261 56.100 54.840 -0.003 0.000 0.747 25 L CB -0.543 41.514 42.059 -0.004 0.000 0.896 25 L HN 0.251 nan 8.230 nan 0.000 0.432 26 R N 0.119 120.617 120.500 -0.003 0.000 2.112 26 R HA -0.269 4.071 4.340 -0.000 0.000 0.242 26 R C 2.215 178.514 176.300 -0.003 0.000 1.137 26 R CA 2.235 58.333 56.100 -0.003 0.000 0.944 26 R CB -0.440 29.858 30.300 -0.002 0.000 0.857 26 R HN 0.467 nan 8.270 nan 0.000 0.435 27 E N 0.216 120.415 120.200 -0.002 0.000 2.038 27 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 27 E C 1.856 178.454 176.600 -0.002 0.000 1.000 27 E CA 1.597 57.996 56.400 -0.002 0.000 0.803 27 E CB -0.055 29.645 29.700 -0.000 0.000 0.750 27 E HN 0.110 nan 8.360 nan 0.000 0.448 28 M N -0.081 119.517 119.600 -0.002 0.000 2.506 28 M HA 0.021 4.501 4.480 -0.000 0.000 0.260 28 M C 1.633 177.931 176.300 -0.004 0.000 1.104 28 M CA 0.470 55.769 55.300 -0.002 0.000 1.112 28 M CB 0.543 33.142 32.600 -0.001 0.000 1.401 28 M HN 0.078 nan 8.290 nan 0.000 0.473 29 V N -0.378 119.533 119.914 -0.005 0.000 2.300 29 V HA -0.014 4.106 4.120 -0.000 0.000 0.241 29 V C 1.633 177.723 176.094 -0.007 0.000 1.034 29 V CA 0.490 62.786 62.300 -0.006 0.000 1.021 29 V CB -0.151 31.669 31.823 -0.006 0.000 0.662 29 V HN 0.300 nan 8.190 nan 0.000 0.458 30 L N 0.450 121.669 121.223 -0.007 0.000 2.342 30 L HA -0.041 4.299 4.340 -0.000 0.000 0.258 30 L C 1.235 178.100 176.870 -0.008 0.000 1.284 30 L CA 1.398 56.234 54.840 -0.007 0.000 0.811 30 L CB -0.515 41.541 42.059 -0.006 0.000 1.070 30 L HN 0.365 nan 8.230 nan 0.000 0.625 31 A N 1.597 124.412 122.820 -0.009 0.000 3.152 31 A HA 0.069 4.389 4.320 -0.000 0.000 0.280 31 A C 0.574 178.153 177.584 -0.009 0.000 2.009 31 A CA 0.587 52.618 52.037 -0.011 0.000 1.494 31 A CB -0.921 18.072 19.000 -0.012 0.000 0.941 31 A HN 0.546 nan 8.150 nan 0.000 0.601 32 E N 1.302 121.498 120.200 -0.008 0.000 4.172 32 E HA 0.357 4.707 4.350 -0.000 0.000 0.197 32 E C -0.098 176.498 176.600 -0.007 0.000 1.088 32 E CA 0.027 56.422 56.400 -0.007 0.000 1.461 32 E CB 0.097 29.796 29.700 -0.002 0.000 1.180 32 E HN 0.153 nan 8.360 nan 0.000 0.419 33 V N 0.387 120.295 119.914 -0.011 0.000 3.137 33 V HA 0.193 4.313 4.120 -0.000 0.000 0.236 33 V C -1.475 174.608 176.094 -0.019 0.000 1.260 33 V CA 0.213 62.506 62.300 -0.012 0.000 1.244 33 V CB 0.292 32.109 31.823 -0.010 0.000 1.016 33 V HN 0.193 nan 8.190 nan 0.000 0.477 34 P HA -0.165 nan 4.420 nan 0.000 0.219 34 P C 0.479 177.757 177.300 -0.037 0.000 1.144 34 P CA 1.106 64.188 63.100 -0.029 0.000 0.806 34 P CB -0.086 31.599 31.700 -0.026 0.000 0.771 35 K N -0.012 120.369 120.400 -0.031 0.000 2.989 35 K HA 0.094 4.414 4.320 -0.000 0.000 0.264 35 K C 0.730 177.307 176.600 -0.037 0.000 1.228 35 K CA 0.243 56.507 56.287 -0.037 0.000 1.186 35 K CB -1.103 31.381 32.500 -0.026 0.000 1.409 35 K HN 0.106 nan 8.250 nan 0.000 0.271 36 L N -0.458 120.736 121.223 -0.048 0.000 2.858 36 L HA 0.239 4.579 4.340 -0.000 0.000 0.251 36 L C 1.383 178.199 176.870 -0.089 0.000 1.149 36 L CA 0.341 55.152 54.840 -0.047 0.000 0.955 36 L CB -0.241 41.799 42.059 -0.031 0.000 1.289 36 L HN 0.301 nan 8.230 nan 0.000 0.542 37 A N 0.371 123.123 122.820 -0.112 0.000 2.076 37 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 37 A C 2.350 179.801 177.584 -0.222 0.000 1.160 37 A CA 1.817 53.754 52.037 -0.167 0.000 0.653 37 A CB -0.252 18.660 19.000 -0.146 0.000 0.801 37 A HN 0.563 nan 8.150 nan 0.000 0.455 38 S N 0.355 115.944 115.700 -0.184 0.000 2.374 38 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 38 S C 2.012 176.407 174.600 -0.342 0.000 1.037 38 S CA 1.503 59.550 58.200 -0.257 0.000 1.024 38 S CB -0.722 62.416 63.200 -0.104 0.000 0.861 38 S HN 0.952 nan 8.310 nan 0.000 0.456 39 A N 1.674 124.434 122.820 -0.100 0.000 1.970 39 A HA 0.565 4.885 4.320 -0.000 0.000 0.216 39 A C 2.446 180.000 177.584 -0.049 0.000 1.170 39 A CA 1.131 53.205 52.037 0.062 0.000 0.645 39 A CB -1.188 17.870 19.000 0.097 0.000 0.816 39 A HN 0.801 nan 8.150 nan 0.000 0.447 40 A N 0.450 123.160 122.820 -0.183 0.000 2.019 40 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 40 A C 1.900 179.196 177.584 -0.481 0.000 1.164 40 A CA 1.974 53.820 52.037 -0.320 0.000 0.644 40 A CB -0.413 18.369 19.000 -0.363 0.000 0.805 40 A HN 0.684 nan 8.150 nan 0.000 0.449 41 E N -0.637 119.287 120.200 -0.460 0.000 2.072 41 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 41 E C 1.253 177.669 176.600 -0.306 0.000 0.985 41 E CA 1.346 57.460 56.400 -0.478 0.000 0.801 41 E CB -0.646 28.729 29.700 -0.542 0.000 0.750 41 E HN 0.723 nan 8.360 nan 0.000 0.452 42 Y N -0.495 119.794 120.300 -0.018 0.000 2.688 42 Y HA 0.078 4.628 4.550 0.000 0.000 0.311 42 Y C -0.150 175.871 175.900 0.201 0.000 1.185 42 Y CA 0.283 58.426 58.100 0.072 0.000 1.336 42 Y CB -0.201 38.295 38.460 0.059 0.000 1.015 42 Y HN 0.089 nan 8.280 nan 0.000 0.522 43 F N -0.464 119.531 119.950 0.074 0.000 3.539 43 F HA 0.200 4.727 4.527 0.000 0.000 0.349 43 F C -1.287 174.562 175.800 0.082 0.000 1.030 43 F CA -1.822 56.253 58.000 0.125 0.000 1.498 43 F CB -0.449 38.632 39.000 0.135 0.000 1.862 43 F HN -0.098 nan 8.300 nan 0.000 0.837 44 F N 5.018 124.730 119.950 -0.396 0.000 2.452 44 F HA 0.089 4.616 4.527 -0.000 0.000 0.358 44 F C 1.213 177.045 175.800 0.053 0.000 1.141 44 F CA -0.480 57.479 58.000 -0.069 0.000 1.004 44 F CB -0.132 38.813 39.000 -0.092 0.000 1.046 44 F HN 0.374 nan 8.300 nan 0.000 0.575 52 Q N 0.888 120.728 119.800 0.067 0.000 2.348 52 Q HA -0.228 4.112 4.340 -0.000 0.000 0.357 52 Q C 0.107 176.137 176.000 0.050 0.000 1.284 52 Q CA 1.091 56.916 55.803 0.036 0.000 1.092 52 Q CB -1.511 27.241 28.738 0.023 0.000 1.316 52 Q HN 0.512 nan 8.270 nan 0.000 0.399 53 F N -0.053 119.832 119.950 -0.108 0.000 2.293 53 F HA -0.061 4.466 4.527 -0.000 0.000 0.297 53 F C 2.313 178.012 175.800 -0.168 0.000 1.089 53 F CA 1.227 59.144 58.000 -0.138 0.000 1.377 53 F CB 0.169 39.041 39.000 -0.213 0.000 1.051 53 F HN 0.097 nan 8.300 nan 0.000 0.511 54 R N -0.892 119.521 120.500 -0.145 0.000 2.075 54 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 54 R C 2.505 178.703 176.300 -0.170 0.000 1.114 54 R CA 1.381 57.360 56.100 -0.201 0.000 0.972 54 R CB -0.492 29.693 30.300 -0.191 0.000 0.869 54 R HN 0.133 nan 8.270 nan 0.000 0.437 55 S N -0.317 115.310 115.700 -0.122 0.000 2.356 55 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 55 S C 1.805 176.346 174.600 -0.099 0.000 1.032 55 S CA 1.765 59.913 58.200 -0.087 0.000 1.005 55 S CB -0.204 62.965 63.200 -0.051 0.000 0.867 55 S HN 0.397 nan 8.310 nan 0.000 0.449 56 T N 2.757 117.239 114.554 -0.119 0.000 2.607 56 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 56 T C 1.722 176.326 174.700 -0.160 0.000 1.049 56 T CA 1.547 63.570 62.100 -0.129 0.000 1.162 56 T CB -0.578 68.209 68.868 -0.135 0.000 0.863 56 T HN 0.298 nan 8.240 nan 0.000 0.424 57 I N 0.564 120.991 120.570 -0.239 0.000 2.185 57 I HA -0.201 3.969 4.170 -0.000 0.000 0.246 57 I C 2.263 178.310 176.117 -0.117 0.000 1.088 57 I CA 1.394 62.587 61.300 -0.178 0.000 1.347 57 I CB -0.323 37.568 38.000 -0.182 0.000 1.041 57 I HN 0.229 nan 8.210 nan 0.000 0.415 58 L N -0.416 120.744 121.223 -0.104 0.000 2.179 58 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 58 L C 2.387 179.216 176.870 -0.069 0.000 1.096 58 L CA 0.848 55.643 54.840 -0.074 0.000 0.779 58 L CB -0.290 41.732 42.059 -0.063 0.000 0.922 58 L HN 0.261 nan 8.230 nan 0.000 0.443 59 L N -0.626 120.555 121.223 -0.071 0.000 2.109 59 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 59 L C 2.443 179.274 176.870 -0.064 0.000 1.086 59 L CA 0.917 55.723 54.840 -0.058 0.000 0.760 59 L CB -0.286 41.743 42.059 -0.050 0.000 0.910 59 L HN 0.248 nan 8.230 nan 0.000 0.437 60 L N -1.113 120.061 121.223 -0.082 0.000 2.046 60 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 60 L C 2.605 179.410 176.870 -0.108 0.000 1.077 60 L CA 1.053 55.838 54.840 -0.092 0.000 0.747 60 L CB -0.399 41.595 42.059 -0.109 0.000 0.896 60 L HN 0.308 nan 8.230 nan 0.000 0.432 61 M N 0.106 119.632 119.600 -0.124 0.000 2.213 61 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 61 M C 2.242 178.493 176.300 -0.082 0.000 1.062 61 M CA 1.810 57.033 55.300 -0.128 0.000 1.105 61 M CB -0.378 32.151 32.600 -0.118 0.000 1.385 61 M HN 0.206 nan 8.290 nan 0.000 0.417 62 A N -0.725 122.058 122.820 -0.063 0.000 1.865 62 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 62 A C 2.232 179.791 177.584 -0.043 0.000 1.191 62 A CA 2.573 54.583 52.037 -0.045 0.000 0.623 62 A CB -1.590 17.388 19.000 -0.037 0.000 0.826 62 A HN 0.654 nan 8.150 nan 0.000 0.444 63 T N -1.807 112.719 114.554 -0.047 0.000 2.857 63 T HA 0.186 4.536 4.350 -0.000 0.000 0.266 63 T C 1.857 176.529 174.700 -0.047 0.000 1.048 63 T CA 1.162 63.237 62.100 -0.042 0.000 1.139 63 T CB -0.520 68.325 68.868 -0.038 0.000 0.874 63 T HN 0.597 nan 8.240 nan 0.000 0.455 64 A N 0.807 123.589 122.820 -0.065 0.000 2.248 64 A HA 0.396 4.716 4.320 -0.000 0.000 0.210 64 A C 1.060 178.609 177.584 -0.059 0.000 1.174 64 A CA 0.443 52.436 52.037 -0.073 0.000 0.750 64 A CB -0.677 18.254 19.000 -0.114 0.000 0.780 64 A HN 0.573 nan 8.150 nan 0.000 0.478 65 L N -2.918 118.276 121.223 -0.047 0.000 2.343 65 L HA 0.632 4.972 4.340 -0.000 0.000 0.264 65 L C 0.099 176.954 176.870 -0.025 0.000 1.050 65 L CA -1.000 53.820 54.840 -0.033 0.000 0.956 65 L CB 0.399 42.440 42.059 -0.029 0.000 1.576 65 L HN 0.233 nan 8.230 nan 0.000 0.521 84 E N 1.740 121.936 120.200 -0.006 0.000 2.110 84 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 84 E C 1.837 178.433 176.600 -0.007 0.000 0.988 84 E CA 1.827 58.224 56.400 -0.006 0.000 0.804 84 E CB -0.371 29.326 29.700 -0.005 0.000 0.745 84 E HN 0.446 nan 8.360 nan 0.000 0.458 85 L N 0.641 121.859 121.223 -0.008 0.000 2.072 85 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 85 L C 2.267 179.131 176.870 -0.010 0.000 1.079 85 L CA 1.641 56.476 54.840 -0.009 0.000 0.752 85 L CB -0.509 41.544 42.059 -0.009 0.000 0.906 85 L HN 0.054 nan 8.230 nan 0.000 0.436 86 R N -0.710 119.784 120.500 -0.011 0.000 2.152 86 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 86 R C 2.110 178.403 176.300 -0.011 0.000 1.117 86 R CA 1.361 57.454 56.100 -0.012 0.000 0.981 86 R CB -0.527 29.766 30.300 -0.013 0.000 0.870 86 R HN 0.347 nan 8.270 nan 0.000 0.451 87 V N 0.627 120.536 119.914 -0.009 0.000 2.358 87 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 87 V C 2.285 178.373 176.094 -0.009 0.000 1.047 87 V CA 1.701 63.996 62.300 -0.008 0.000 1.035 87 V CB -0.373 31.446 31.823 -0.006 0.000 0.658 87 V HN 0.312 nan 8.190 nan 0.000 0.452 88 R N -0.518 119.976 120.500 -0.009 0.000 2.148 88 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 88 R C 2.356 178.649 176.300 -0.011 0.000 1.088 88 R CA 0.960 57.055 56.100 -0.009 0.000 0.985 88 R CB -0.233 30.062 30.300 -0.008 0.000 0.880 88 R HN 0.584 nan 8.270 nan 0.000 0.451 89 Q N 0.244 120.037 119.800 -0.012 0.000 2.079 89 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 89 Q C 2.127 178.117 176.000 -0.017 0.000 0.974 89 Q CA 1.162 56.956 55.803 -0.015 0.000 0.840 89 Q CB -0.035 28.693 28.738 -0.018 0.000 0.898 89 Q HN 0.207 nan 8.270 nan 0.000 0.430 90 R N 0.049 120.540 120.500 -0.016 0.000 2.120 90 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 90 R C 2.176 178.468 176.300 -0.013 0.000 1.123 90 R CA 1.245 57.336 56.100 -0.015 0.000 0.975 90 R CB -0.348 29.945 30.300 -0.012 0.000 0.866 90 R HN 0.330 nan 8.270 nan 0.000 0.446 91 G N 0.967 109.760 108.800 -0.012 0.000 2.418 91 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 91 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 91 G C 1.425 176.316 174.900 -0.014 0.000 1.158 91 G CA 0.744 45.837 45.100 -0.011 0.000 0.771 91 G HN 0.251 nan 8.290 nan 0.000 0.545 92 I N 1.393 121.954 120.570 -0.015 0.000 2.208 92 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 92 I C 3.305 179.409 176.117 -0.021 0.000 1.097 92 I CA 1.090 62.380 61.300 -0.017 0.000 1.363 92 I CB -0.300 37.692 38.000 -0.015 0.000 1.051 92 I HN 0.273 nan 8.210 nan 0.000 0.413 93 A N 0.194 123.000 122.820 -0.023 0.000 1.902 93 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 93 A C 2.318 179.891 177.584 -0.019 0.000 1.181 93 A CA 1.899 53.919 52.037 -0.028 0.000 0.623 93 A CB -0.665 18.316 19.000 -0.031 0.000 0.818 93 A HN 0.493 nan 8.150 nan 0.000 0.443 94 E N -0.229 119.965 120.200 -0.011 0.000 2.033 94 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 94 E C 1.925 178.521 176.600 -0.007 0.000 1.011 94 E CA 1.671 58.070 56.400 -0.002 0.000 0.815 94 E CB -0.253 29.447 29.700 -0.000 0.000 0.755 94 E HN 0.655 nan 8.360 nan 0.000 0.451 95 I N 0.592 121.152 120.570 -0.016 0.000 2.163 95 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 95 I C 2.571 178.677 176.117 -0.018 0.000 1.085 95 I CA 1.551 62.837 61.300 -0.023 0.000 1.347 95 I CB -0.391 37.593 38.000 -0.025 0.000 1.044 95 I HN 0.159 nan 8.210 nan 0.000 0.408 96 T N -0.345 114.200 114.554 -0.016 0.000 2.720 96 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 96 T C 1.809 176.516 174.700 0.011 0.000 1.037 96 T CA 1.733 63.825 62.100 -0.012 0.000 1.144 96 T CB -0.225 68.625 68.868 -0.031 0.000 0.864 96 T HN 0.279 nan 8.240 nan 0.000 0.444 97 E N 0.813 121.017 120.200 0.006 0.000 2.072 97 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 97 E C 2.145 178.777 176.600 0.054 0.000 0.982 97 E CA 1.040 57.459 56.400 0.032 0.000 0.803 97 E CB -0.337 29.371 29.700 0.013 0.000 0.755 97 E HN 0.456 nan 8.360 nan 0.000 0.453 98 M N -0.318 119.293 119.600 0.019 0.000 2.080 98 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 98 M C 2.094 178.380 176.300 -0.024 0.000 1.068 98 M CA 1.514 56.812 55.300 -0.004 0.000 1.109 98 M CB -0.276 32.304 32.600 -0.033 0.000 1.342 98 M HN 0.176 nan 8.290 nan 0.000 0.405 99 I N -1.346 119.215 120.570 -0.016 0.000 2.394 99 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 99 I C 2.426 178.530 176.117 -0.023 0.000 1.136 99 I CA 1.201 62.482 61.300 -0.032 0.000 1.425 99 I CB -0.522 37.463 38.000 -0.024 0.000 1.079 99 I HN 0.350 nan 8.210 nan 0.000 0.425 100 H N 0.751 119.783 119.070 -0.064 0.000 2.299 100 H HA -0.115 4.441 4.556 -0.000 0.000 0.302 100 H C 2.109 177.399 175.328 -0.063 0.000 1.078 100 H CA 1.968 57.980 56.048 -0.060 0.000 1.323 100 H CB -0.162 29.566 29.762 -0.056 0.000 1.381 100 H HN 0.017 nan 8.280 nan 0.000 0.498 101 V N 0.859 120.679 119.914 -0.156 0.000 2.427 101 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 101 V C 2.743 178.723 176.094 -0.191 0.000 1.051 101 V CA 1.436 63.622 62.300 -0.189 0.000 1.048 101 V CB -1.213 30.574 31.823 -0.060 0.000 0.666 101 V HN 0.698 nan 8.190 nan 0.000 0.456 102 A N -0.768 121.948 122.820 -0.174 0.000 1.940 102 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 102 A C 2.527 179.925 177.584 -0.310 0.000 1.176 102 A CA 2.292 54.171 52.037 -0.263 0.000 0.631 102 A CB -0.714 18.136 19.000 -0.250 0.000 0.814 102 A HN 0.461 nan 8.150 nan 0.000 0.446 103 S N -0.557 115.006 115.700 -0.228 0.000 2.356 103 S HA -0.079 4.391 4.470 -0.000 0.000 0.223 103 S C 1.854 176.367 174.600 -0.144 0.000 1.032 103 S CA 1.373 59.474 58.200 -0.164 0.000 1.005 103 S CB -0.422 62.678 63.200 -0.167 0.000 0.867 103 S HN 0.531 nan 8.310 nan 0.000 0.449 104 L N 0.885 121.972 121.223 -0.227 0.000 2.083 104 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 104 L C 2.221 179.049 176.870 -0.069 0.000 1.083 104 L CA 1.020 55.764 54.840 -0.160 0.000 0.752 104 L CB -0.514 41.420 42.059 -0.207 0.000 0.899 104 L HN 0.326 nan 8.230 nan 0.000 0.433 105 L N -1.377 119.803 121.223 -0.072 0.000 2.072 105 L HA -0.206 4.134 4.340 -0.000 0.000 0.205 105 L C 2.444 179.388 176.870 0.125 0.000 1.079 105 L CA 1.269 56.111 54.840 0.005 0.000 0.752 105 L CB -0.611 41.434 42.059 -0.023 0.000 0.906 105 L HN 0.332 nan 8.230 nan 0.000 0.436 106 H N -0.833 118.221 119.070 -0.028 0.000 2.470 106 H HA -0.093 4.463 4.556 -0.000 0.000 0.289 106 H C 1.341 176.656 175.328 -0.021 0.000 1.033 106 H CA 0.499 56.535 56.048 -0.020 0.000 1.331 106 H CB 0.381 30.131 29.762 -0.021 0.000 1.414 106 H HN 0.318 nan 8.280 nan 0.000 0.545 107 D N 0.428 120.882 120.400 0.091 0.000 2.312 107 D HA -0.095 4.545 4.640 -0.000 0.000 0.211 107 D C 1.130 177.447 176.300 0.028 0.000 0.964 107 D CA 0.742 54.767 54.000 0.040 0.000 0.877 107 D CB -0.150 40.660 40.800 0.017 0.000 0.924 107 D HN 0.345 nan 8.370 nan 0.000 0.515 108 D N -0.115 120.305 120.400 0.032 0.000 2.355 108 D HA -0.009 4.631 4.640 -0.000 0.000 0.218 108 D C 0.222 176.532 176.300 0.016 0.000 1.004 108 D CA 0.062 54.074 54.000 0.020 0.000 0.880 108 D CB 0.398 41.210 40.800 0.019 0.000 0.911 108 D HN -0.003 nan 8.370 nan 0.000 0.528 109 V N 1.928 121.852 119.914 0.018 0.000 2.540 109 V HA -0.016 4.104 4.120 -0.000 0.000 0.297 109 V C 0.581 176.670 176.094 -0.009 0.000 1.024 109 V CA 0.137 62.435 62.300 -0.002 0.000 1.105 109 V CB 0.482 32.289 31.823 -0.027 0.000 0.938 109 V HN 0.010 nan 8.190 nan 0.000 0.482 110 L N 5.019 126.236 121.223 -0.012 0.000 2.309 110 L HA 0.531 4.871 4.340 -0.000 0.000 0.282 110 L C -0.141 176.719 176.870 -0.017 0.000 1.036 110 L CA -0.694 54.137 54.840 -0.014 0.000 0.806 110 L CB 1.561 43.611 42.059 -0.015 0.000 1.220 110 L HN 0.544 nan 8.230 nan 0.000 0.429 111 D N 0.677 121.067 120.400 -0.018 0.000 2.348 111 D HA 0.077 4.717 4.640 -0.000 0.000 0.249 111 D C 0.749 177.038 176.300 -0.018 0.000 1.110 111 D CA -0.449 53.541 54.000 -0.018 0.000 0.967 111 D CB 0.858 41.648 40.800 -0.017 0.000 1.139 111 D HN 0.441 nan 8.370 nan 0.000 0.466 112 D N 0.084 120.474 120.400 -0.017 0.000 2.170 112 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 112 D C 0.845 177.134 176.300 -0.019 0.000 1.004 112 D CA 1.140 55.130 54.000 -0.017 0.000 0.860 112 D CB -0.202 40.590 40.800 -0.015 0.000 0.931 112 D HN 0.369 nan 8.370 nan 0.000 0.448 123 N N -0.309 118.389 118.700 -0.004 0.000 3.348 123 N HA -0.259 4.481 4.740 -0.000 0.000 0.192 123 N C 0.870 176.378 175.510 -0.003 0.000 0.298 123 N CA 3.163 56.211 53.050 -0.003 0.000 2.113 123 N CB -1.178 37.308 38.487 -0.003 0.000 1.347 123 N HN 0.660 nan 8.380 nan 0.000 0.389 124 V N 0.754 120.665 119.914 -0.006 0.000 3.444 124 V HA -0.010 4.109 4.120 -0.000 0.000 0.271 124 V C 2.134 178.224 176.094 -0.006 0.000 1.188 124 V CA 1.307 63.603 62.300 -0.006 0.000 1.168 124 V CB -0.443 31.374 31.823 -0.009 0.000 0.810 124 V HN 0.439 nan 8.190 nan 0.000 0.500 125 V N 1.002 120.912 119.914 -0.007 0.000 2.231 125 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 125 V C 1.676 177.766 176.094 -0.007 0.000 1.058 125 V CA 2.991 65.286 62.300 -0.008 0.000 1.022 125 V CB -0.109 31.709 31.823 -0.008 0.000 0.640 125 V HN 0.771 nan 8.190 nan 0.000 0.445 126 M N -1.573 118.024 119.600 -0.004 0.000 2.320 126 M HA 0.678 5.158 4.480 -0.000 0.000 0.215 126 M C 1.547 177.848 176.300 0.002 0.000 0.732 126 M CA 0.653 55.951 55.300 -0.002 0.000 1.828 126 M CB -0.784 31.815 32.600 -0.002 0.000 1.122 126 M HN 0.248 nan 8.290 nan 0.000 0.894 127 G N -0.279 108.524 108.800 0.005 0.000 2.230 127 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.270 127 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.270 127 G C 0.869 175.777 174.900 0.014 0.000 0.987 127 G CA 1.414 46.520 45.100 0.010 0.000 0.664 127 G HN 0.896 nan 8.290 nan 0.000 0.539 128 N N -0.399 118.307 118.700 0.010 0.000 2.482 128 N HA 0.135 4.875 4.740 -0.000 0.000 0.179 128 N C 1.960 177.476 175.510 0.011 0.000 1.039 128 N CA 1.125 54.181 53.050 0.009 0.000 0.884 128 N CB -0.117 38.370 38.487 -0.001 0.000 1.113 128 N HN 0.393 nan 8.380 nan 0.000 0.440 129 K N -0.307 120.098 120.400 0.007 0.000 2.211 129 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 129 K C 1.602 178.216 176.600 0.023 0.000 1.050 129 K CA 0.941 57.233 56.287 0.009 0.000 0.945 129 K CB -0.051 32.451 32.500 0.004 0.000 0.732 129 K HN 0.191 nan 8.250 nan 0.000 0.451 130 M N 0.405 120.019 119.600 0.023 0.000 2.200 130 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 130 M C 1.923 178.253 176.300 0.051 0.000 1.066 130 M CA 1.544 56.861 55.300 0.028 0.000 1.127 130 M CB 0.172 32.784 32.600 0.020 0.000 1.379 130 M HN -0.092 nan 8.290 nan 0.000 0.420 131 S N -0.839 114.897 115.700 0.059 0.000 2.387 131 S HA -0.071 4.399 4.470 -0.000 0.000 0.226 131 S C 1.864 176.564 174.600 0.167 0.000 1.026 131 S CA 1.239 59.494 58.200 0.092 0.000 0.972 131 S CB -0.378 62.868 63.200 0.077 0.000 0.814 131 S HN 0.335 nan 8.310 nan 0.000 0.477 132 V N 1.672 121.659 119.914 0.122 0.000 2.287 132 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 132 V C 2.238 178.457 176.094 0.208 0.000 1.053 132 V CA 1.431 63.802 62.300 0.118 0.000 1.027 132 V CB -0.541 31.276 31.823 -0.010 0.000 0.646 132 V HN 0.330 nan 8.190 nan 0.000 0.447 133 L N 0.216 121.517 121.223 0.129 0.000 2.109 133 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 133 L C 2.408 179.373 176.870 0.160 0.000 1.086 133 L CA 2.174 57.088 54.840 0.124 0.000 0.760 133 L CB -0.920 41.180 42.059 0.068 0.000 0.910 133 L HN 0.252 nan 8.230 nan 0.000 0.437 134 A N -1.159 121.743 122.820 0.136 0.000 1.930 134 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 134 A C 2.316 179.998 177.584 0.162 0.000 1.176 134 A CA 1.090 53.217 52.037 0.150 0.000 0.632 134 A CB -1.251 17.803 19.000 0.089 0.000 0.819 134 A HN 0.446 nan 8.150 nan 0.000 0.445 135 G N 0.251 109.100 108.800 0.082 0.000 2.446 135 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 135 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 135 G C 1.099 175.944 174.900 -0.092 0.000 1.168 135 G CA 1.306 46.287 45.100 -0.198 0.000 0.771 135 G HN 0.441 nan 8.290 nan 0.000 0.551 136 D N -0.152 120.348 120.400 0.166 0.000 2.144 136 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 136 D C 1.929 178.296 176.300 0.112 0.000 0.984 136 D CA 0.480 54.573 54.000 0.155 0.000 0.834 136 D CB -0.383 40.528 40.800 0.185 0.000 0.955 136 D HN 0.330 nan 8.370 nan 0.000 0.465 137 F N 1.047 121.010 119.950 0.022 0.000 2.171 137 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 137 F C 1.930 177.731 175.800 0.003 0.000 1.090 137 F CA 1.103 59.112 58.000 0.016 0.000 1.293 137 F CB -0.184 38.829 39.000 0.022 0.000 1.013 137 F HN -0.103 nan 8.300 nan 0.000 0.486 138 L N -0.355 120.822 121.223 -0.076 0.000 2.072 138 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 138 L C 2.501 179.261 176.870 -0.182 0.000 1.079 138 L CA 0.861 55.596 54.840 -0.174 0.000 0.752 138 L CB -0.648 41.396 42.059 -0.025 0.000 0.906 138 L HN 0.222 nan 8.230 nan 0.000 0.436 139 L N -0.412 120.733 121.223 -0.130 0.000 2.083 139 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 139 L C 2.899 179.706 176.870 -0.104 0.000 1.083 139 L CA 1.596 56.376 54.840 -0.100 0.000 0.752 139 L CB -0.418 41.608 42.059 -0.056 0.000 0.899 139 L HN 0.412 nan 8.230 nan 0.000 0.433 140 S N -0.693 114.934 115.700 -0.121 0.000 2.383 140 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 140 S C 2.107 176.608 174.600 -0.166 0.000 1.026 140 S CA 0.527 58.658 58.200 -0.115 0.000 0.981 140 S CB -0.226 62.923 63.200 -0.084 0.000 0.818 140 S HN 0.223 nan 8.310 nan 0.000 0.472 141 R N 2.025 122.355 120.500 -0.284 0.000 2.115 141 R HA 0.320 4.660 4.340 -0.000 0.000 0.230 141 R C 2.579 178.782 176.300 -0.162 0.000 1.111 141 R CA 1.239 57.172 56.100 -0.278 0.000 0.976 141 R CB -1.702 28.326 30.300 -0.454 0.000 0.870 141 R HN 0.605 nan 8.270 nan 0.000 0.445 142 A N -0.312 122.425 122.820 -0.138 0.000 1.877 142 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 142 A C 2.497 180.040 177.584 -0.068 0.000 1.186 142 A CA 1.595 53.579 52.037 -0.087 0.000 0.620 142 A CB -1.083 17.872 19.000 -0.076 0.000 0.822 142 A HN 0.406 nan 8.150 nan 0.000 0.443 143 C N -0.999 118.259 119.300 -0.069 0.000 2.393 143 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 143 C C 3.031 177.993 174.990 -0.047 0.000 1.215 143 C CA 1.011 59.998 59.018 -0.051 0.000 1.743 143 C CB -1.636 26.076 27.740 -0.046 0.000 2.044 143 C HN 0.711 nan 8.230 nan 0.000 0.464 144 G N -0.309 108.456 108.800 -0.058 0.000 2.442 144 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.219 144 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.219 144 G C 1.802 176.678 174.900 -0.040 0.000 1.141 144 G CA 1.134 46.206 45.100 -0.048 0.000 0.763 144 G HN 0.661 nan 8.290 nan 0.000 0.554 145 A N 0.315 123.108 122.820 -0.047 0.000 1.898 145 A HA 0.265 4.585 4.320 -0.000 0.000 0.214 145 A C 2.403 179.970 177.584 -0.029 0.000 1.183 145 A CA 0.871 52.886 52.037 -0.036 0.000 0.622 145 A CB -0.357 18.618 19.000 -0.041 0.000 0.824 145 A HN 0.313 nan 8.150 nan 0.000 0.444 146 L N -0.368 120.836 121.223 -0.031 0.000 1.990 146 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 146 L C 3.113 179.971 176.870 -0.021 0.000 1.072 146 L CA 1.404 56.229 54.840 -0.025 0.000 0.755 146 L CB -0.532 41.511 42.059 -0.027 0.000 0.889 146 L HN 0.435 nan 8.230 nan 0.000 0.432 147 A N -0.366 122.440 122.820 -0.022 0.000 1.986 147 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 147 A C 2.387 179.962 177.584 -0.015 0.000 1.171 147 A CA 1.919 53.946 52.037 -0.018 0.000 0.640 147 A CB -0.708 18.280 19.000 -0.019 0.000 0.811 147 A HN 0.470 nan 8.150 nan 0.000 0.451 148 A N -1.333 121.477 122.820 -0.016 0.000 2.067 148 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 148 A C 1.780 179.357 177.584 -0.011 0.000 1.156 148 A CA 0.989 53.018 52.037 -0.013 0.000 0.683 148 A CB -0.329 18.663 19.000 -0.014 0.000 0.808 148 A HN 0.362 nan 8.150 nan 0.000 0.455 149 L N -0.760 120.456 121.223 -0.012 0.000 2.265 149 L HA -0.047 4.293 4.340 -0.000 0.000 0.215 149 L C 0.784 177.648 176.870 -0.009 0.000 1.117 149 L CA 1.374 56.208 54.840 -0.010 0.000 0.782 149 L CB -0.886 41.167 42.059 -0.011 0.000 0.914 149 L HN 0.476 nan 8.230 nan 0.000 0.441 150 K N 0.536 120.931 120.400 -0.009 0.000 3.148 150 K HA -0.235 4.085 4.320 -0.000 0.000 0.267 150 K C 0.067 176.663 176.600 -0.007 0.000 0.996 150 K CA 0.602 56.884 56.287 -0.008 0.000 0.737 150 K CB -1.610 30.887 32.500 -0.007 0.000 1.308 150 K HN 0.333 nan 8.250 nan 0.000 0.470 151 N N 0.236 118.932 118.700 -0.007 0.000 2.621 151 N HA 0.048 4.787 4.740 -0.000 0.000 0.271 151 N C 0.678 176.184 175.510 -0.006 0.000 1.181 151 N CA 0.286 53.333 53.050 -0.006 0.000 0.805 151 N CB 1.216 39.700 38.487 -0.005 0.000 1.351 151 N HN 0.169 nan 8.380 nan 0.000 0.539 152 T N -0.197 114.353 114.554 -0.006 0.000 2.849 152 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 152 T C 1.156 175.852 174.700 -0.006 0.000 1.066 152 T CA 1.179 63.274 62.100 -0.007 0.000 1.130 152 T CB 0.034 68.898 68.868 -0.007 0.000 0.864 152 T HN 0.495 nan 8.240 nan 0.000 0.481 153 E N 0.664 120.861 120.200 -0.004 0.000 2.152 153 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 153 E C 2.496 179.098 176.600 0.002 0.000 0.983 153 E CA 1.188 57.587 56.400 -0.002 0.000 0.818 153 E CB -0.144 29.555 29.700 -0.001 0.000 0.758 153 E HN 0.594 nan 8.360 nan 0.000 0.467 154 V N -1.258 118.657 119.914 0.001 0.000 2.649 154 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 154 V C 2.092 178.185 176.094 -0.003 0.000 1.054 154 V CA 0.795 63.097 62.300 0.004 0.000 1.073 154 V CB -0.145 31.680 31.823 0.003 0.000 0.699 154 V HN 0.015 nan 8.190 nan 0.000 0.463 155 V N 1.665 121.574 119.914 -0.008 0.000 2.252 155 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 155 V C 3.214 179.298 176.094 -0.017 0.000 1.056 155 V CA 2.711 65.002 62.300 -0.014 0.000 1.022 155 V CB -1.605 30.209 31.823 -0.015 0.000 0.641 155 V HN 0.709 nan 8.190 nan 0.000 0.445 156 A N -0.506 122.306 122.820 -0.013 0.000 1.917 156 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 156 A C 2.234 179.808 177.584 -0.017 0.000 1.182 156 A CA 2.142 54.169 52.037 -0.016 0.000 0.633 156 A CB -0.606 18.387 19.000 -0.011 0.000 0.819 156 A HN 0.518 nan 8.150 nan 0.000 0.448 157 L N -1.255 119.968 121.223 -0.000 0.000 2.046 157 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 157 L C 2.515 179.384 176.870 -0.003 0.000 1.077 157 L CA 1.201 56.052 54.840 0.019 0.000 0.747 157 L CB -0.403 41.685 42.059 0.048 0.000 0.896 157 L HN 0.358 nan 8.230 nan 0.000 0.432 158 L N -0.990 120.225 121.223 -0.014 0.000 2.240 158 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 158 L C 2.687 179.527 176.870 -0.049 0.000 1.106 158 L CA 0.721 55.545 54.840 -0.027 0.000 0.793 158 L CB -0.464 41.581 42.059 -0.022 0.000 0.927 158 L HN 0.171 nan 8.230 nan 0.000 0.446 159 A N -0.578 122.211 122.820 -0.052 0.000 1.898 159 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 159 A C 2.353 179.873 177.584 -0.107 0.000 1.181 159 A CA 2.139 54.138 52.037 -0.064 0.000 0.620 159 A CB -0.818 18.153 19.000 -0.049 0.000 0.819 159 A HN 0.337 nan 8.150 nan 0.000 0.442 160 T N 0.521 114.993 114.554 -0.137 0.000 2.720 160 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 160 T C 2.232 176.707 174.700 -0.375 0.000 1.037 160 T CA 1.675 63.603 62.100 -0.286 0.000 1.144 160 T CB -0.521 68.211 68.868 -0.227 0.000 0.864 160 T HN 0.611 nan 8.240 nan 0.000 0.444 161 A N 0.992 123.705 122.820 -0.179 0.000 1.892 161 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 161 A C 2.602 180.133 177.584 -0.088 0.000 1.188 161 A CA 1.779 53.752 52.037 -0.107 0.000 0.631 161 A CB -1.145 17.824 19.000 -0.052 0.000 0.822 161 A HN 0.369 nan 8.150 nan 0.000 0.447 162 V N 0.044 119.907 119.914 -0.085 0.000 2.427 162 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 162 V C 2.541 178.600 176.094 -0.059 0.000 1.051 162 V CA 2.278 64.543 62.300 -0.058 0.000 1.048 162 V CB -0.694 31.101 31.823 -0.048 0.000 0.666 162 V HN 0.830 nan 8.190 nan 0.000 0.456 163 E N -0.424 119.720 120.200 -0.094 0.000 2.110 163 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 163 E C 2.104 178.670 176.600 -0.057 0.000 0.988 163 E CA 1.636 57.989 56.400 -0.078 0.000 0.804 163 E CB -0.227 29.416 29.700 -0.095 0.000 0.745 163 E HN 0.782 nan 8.360 nan 0.000 0.458 164 H N 0.023 118.965 119.070 -0.214 0.000 2.357 164 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 164 H C 2.409 177.591 175.328 -0.243 0.000 1.082 164 H CA 0.932 56.759 56.048 -0.368 0.000 1.342 164 H CB 0.144 29.791 29.762 -0.191 0.000 1.389 164 H HN 0.172 nan 8.280 nan 0.000 0.511 165 L N 0.160 121.383 121.223 0.001 0.000 2.013 165 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 165 L C 2.502 179.359 176.870 -0.022 0.000 1.073 165 L CA 0.864 55.696 54.840 -0.013 0.000 0.753 165 L CB -0.261 41.788 42.059 -0.015 0.000 0.890 165 L HN 0.132 nan 8.230 nan 0.000 0.432 166 V N -0.750 119.145 119.914 -0.032 0.000 2.237 166 V HA -0.314 3.806 4.120 -0.000 0.000 0.245 166 V C 2.512 178.575 176.094 -0.052 0.000 1.046 166 V CA 2.443 64.726 62.300 -0.028 0.000 1.007 166 V CB -0.708 31.102 31.823 -0.022 0.000 0.638 166 V HN 0.496 nan 8.190 nan 0.000 0.445 167 T N 0.255 114.736 114.554 -0.123 0.000 2.737 167 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 167 T C 1.819 176.476 174.700 -0.072 0.000 1.040 167 T CA 1.566 63.563 62.100 -0.171 0.000 1.142 167 T CB -0.664 67.939 68.868 -0.443 0.000 0.861 167 T HN 0.645 nan 8.240 nan 0.000 0.456 168 G N 0.909 109.689 108.800 -0.033 0.000 2.402 168 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 168 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 168 G C 1.510 176.433 174.900 0.040 0.000 1.162 168 G CA 0.940 46.086 45.100 0.076 0.000 0.777 168 G HN 0.464 nan 8.290 nan 0.000 0.539 169 E N 0.546 120.758 120.200 0.021 0.000 2.152 169 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 169 E C 2.572 179.192 176.600 0.034 0.000 0.983 169 E CA 1.352 57.767 56.400 0.026 0.000 0.818 169 E CB -0.554 29.158 29.700 0.020 0.000 0.758 169 E HN 0.299 nan 8.360 nan 0.000 0.467 170 T N 0.415 114.986 114.554 0.028 0.000 2.788 170 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 170 T C 1.814 176.557 174.700 0.072 0.000 1.044 170 T CA 1.516 63.638 62.100 0.037 0.000 1.139 170 T CB -0.181 68.701 68.868 0.023 0.000 0.867 170 T HN 0.195 nan 8.240 nan 0.000 0.454 171 M N 0.500 120.152 119.600 0.087 0.000 2.200 171 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 171 M C 2.448 178.858 176.300 0.183 0.000 1.066 171 M CA 1.213 56.607 55.300 0.155 0.000 1.127 171 M CB -0.202 32.426 32.600 0.048 0.000 1.379 171 M HN 0.066 nan 8.290 nan 0.000 0.420 172 E N 0.931 121.201 120.200 0.117 0.000 2.110 172 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 172 E C 1.623 178.275 176.600 0.088 0.000 0.988 172 E CA 1.268 57.734 56.400 0.111 0.000 0.804 172 E CB -0.042 29.705 29.700 0.080 0.000 0.745 172 E HN 0.268 nan 8.360 nan 0.000 0.458 173 I N 0.360 120.972 120.570 0.069 0.000 2.286 173 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 173 I C 0.835 176.978 176.117 0.043 0.000 1.104 173 I CA 0.822 62.150 61.300 0.046 0.000 1.397 173 I CB -1.140 36.880 38.000 0.033 0.000 1.072 173 I HN -0.025 nan 8.210 nan 0.000 0.417 174 T N 1.885 116.478 114.554 0.064 0.000 2.901 174 T HA 0.128 4.478 4.350 -0.000 0.000 0.301 174 T C 1.045 175.757 174.700 0.020 0.000 1.012 174 T CA -0.010 62.120 62.100 0.050 0.000 1.135 174 T CB 0.624 69.542 68.868 0.083 0.000 0.936 174 T HN 0.275 nan 8.240 nan 0.000 0.539 175 S N 1.525 117.213 115.700 -0.020 0.000 2.601 175 S HA 0.150 4.620 4.470 -0.000 0.000 0.244 175 S C 0.837 175.370 174.600 -0.112 0.000 1.001 175 S CA -0.639 57.522 58.200 -0.064 0.000 0.984 175 S CB 0.251 63.422 63.200 -0.049 0.000 0.842 175 S HN 0.647 nan 8.310 nan 0.000 0.474 176 S N 2.609 118.233 115.700 -0.127 0.000 2.973 176 S HA -0.034 4.436 4.470 -0.000 0.000 0.357 176 S C 1.371 175.830 174.600 -0.235 0.000 1.159 176 S CA 0.206 58.309 58.200 -0.163 0.000 1.423 176 S CB -0.599 62.488 63.200 -0.188 0.000 1.115 176 S HN 0.512 nan 8.310 nan 0.000 0.563 177 T N 5.669 120.103 114.554 -0.201 0.000 2.653 177 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 177 T C 2.127 176.593 174.700 -0.391 0.000 1.035 177 T CA 1.775 63.701 62.100 -0.290 0.000 1.154 177 T CB -0.714 68.046 68.868 -0.180 0.000 0.862 177 T HN 0.845 nan 8.240 nan 0.000 0.441 178 A N 1.801 124.490 122.820 -0.218 0.000 1.849 178 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 178 A C 2.722 180.179 177.584 -0.212 0.000 1.202 178 A CA 2.480 54.432 52.037 -0.142 0.000 0.629 178 A CB -1.490 17.460 19.000 -0.082 0.000 0.834 178 A HN 0.554 nan 8.150 nan 0.000 0.447 179 A N -0.712 121.920 122.820 -0.314 0.000 1.927 179 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 179 A C 2.252 179.485 177.584 -0.586 0.000 1.185 179 A CA 2.164 53.885 52.037 -0.527 0.000 0.639 179 A CB -0.638 17.830 19.000 -0.886 0.000 0.820 179 A HN 0.590 nan 8.150 nan 0.000 0.451 180 R N -1.796 118.382 120.500 -0.538 0.000 2.154 180 R HA -0.207 4.132 4.340 -0.000 0.000 0.248 180 R C 0.901 177.096 176.300 -0.175 0.000 1.155 180 R CA 1.850 57.735 56.100 -0.358 0.000 0.979 180 R CB -0.314 29.724 30.300 -0.436 0.000 0.869 180 R HN 0.607 nan 8.270 nan 0.000 0.452 181 Y N -0.462 119.790 120.300 -0.080 0.000 2.462 181 Y HA 0.213 4.763 4.550 -0.000 0.000 0.293 181 Y C 0.505 176.376 175.900 -0.047 0.000 1.195 181 Y CA -0.296 57.769 58.100 -0.059 0.000 1.276 181 Y CB 0.070 38.494 38.460 -0.060 0.000 1.082 181 Y HN -0.114 nan 8.280 nan 0.000 0.514 182 S N 0.398 116.164 115.700 0.109 0.000 2.452 182 S HA 0.205 4.675 4.470 -0.000 0.000 0.284 182 S C 1.246 175.934 174.600 0.147 0.000 1.171 182 S CA -0.542 57.724 58.200 0.110 0.000 1.064 182 S CB 0.581 63.849 63.200 0.113 0.000 0.967 182 S HN 0.383 nan 8.310 nan 0.000 0.484 183 M N 4.372 124.010 119.600 0.063 0.000 2.229 183 M HA -0.012 4.468 4.480 -0.000 0.000 0.264 183 M C 1.000 177.378 176.300 0.130 0.000 1.063 183 M CA 1.859 57.188 55.300 0.048 0.000 1.114 183 M CB -0.330 32.215 32.600 -0.091 0.000 1.387 183 M HN 0.644 nan 8.290 nan 0.000 0.420 184 D N -1.376 119.093 120.400 0.115 0.000 2.144 184 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 184 D C 1.731 178.090 176.300 0.098 0.000 0.978 184 D CA 1.177 55.232 54.000 0.092 0.000 0.833 184 D CB -0.360 40.487 40.800 0.078 0.000 0.961 184 D HN 0.521 nan 8.370 nan 0.000 0.470 185 Y N -0.245 120.074 120.300 0.032 0.000 2.184 185 Y HA -0.256 4.294 4.550 -0.000 0.000 0.290 185 Y C 2.230 178.151 175.900 0.036 0.000 1.129 185 Y CA 1.261 59.376 58.100 0.025 0.000 1.144 185 Y CB -0.406 38.078 38.460 0.040 0.000 0.995 185 Y HN -0.049 nan 8.280 nan 0.000 0.513 186 Y N -0.056 120.336 120.300 0.155 0.000 2.151 186 Y HA -0.350 4.200 4.550 -0.000 0.000 0.284 186 Y C 2.156 178.034 175.900 -0.036 0.000 1.166 186 Y CA 2.085 60.222 58.100 0.062 0.000 1.163 186 Y CB -0.369 38.115 38.460 0.039 0.000 0.974 186 Y HN 0.140 nan 8.280 nan 0.000 0.511 187 M N -0.488 119.057 119.600 -0.091 0.000 2.156 187 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 187 M C 2.284 178.430 176.300 -0.257 0.000 1.067 187 M CA 1.655 56.850 55.300 -0.175 0.000 1.131 187 M CB -1.210 31.378 32.600 -0.019 0.000 1.368 187 M HN 0.341 nan 8.290 nan 0.000 0.416 188 Q N 0.817 120.446 119.800 -0.286 0.000 2.096 188 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 188 Q C 2.015 177.689 176.000 -0.544 0.000 0.982 188 Q CA 2.071 57.605 55.803 -0.447 0.000 0.850 188 Q CB -0.146 28.322 28.738 -0.450 0.000 0.901 188 Q HN 0.437 nan 8.270 nan 0.000 0.422 189 K N -1.041 119.084 120.400 -0.459 0.000 2.002 189 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 189 K C 1.967 178.416 176.600 -0.252 0.000 1.048 189 K CA 1.882 57.979 56.287 -0.317 0.000 0.930 189 K CB -0.379 31.945 32.500 -0.294 0.000 0.714 189 K HN 0.238 nan 8.250 nan 0.000 0.438 190 T N 0.528 114.856 114.554 -0.378 0.000 2.685 190 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 190 T C 1.516 176.107 174.700 -0.181 0.000 1.034 190 T CA 1.837 63.744 62.100 -0.322 0.000 1.149 190 T CB -0.572 68.008 68.868 -0.481 0.000 0.860 190 T HN 0.411 nan 8.240 nan 0.000 0.449 191 Y N 0.815 120.936 120.300 -0.298 0.000 2.128 191 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 191 Y C 2.107 177.950 175.900 -0.095 0.000 1.154 191 Y CA 1.190 59.145 58.100 -0.242 0.000 1.149 191 Y CB -0.584 37.673 38.460 -0.338 0.000 0.976 191 Y HN 0.203 nan 8.280 nan 0.000 0.505 192 Y N 0.407 120.520 120.300 -0.311 0.000 2.293 192 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 192 Y C 2.439 178.201 175.900 -0.230 0.000 1.137 192 Y CA 1.185 59.089 58.100 -0.327 0.000 1.202 192 Y CB -0.622 37.722 38.460 -0.192 0.000 0.990 192 Y HN 0.160 nan 8.280 nan 0.000 0.537 193 K N -1.430 118.959 120.400 -0.020 0.000 2.186 193 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 193 K C 1.369 177.948 176.600 -0.035 0.000 1.052 193 K CA 1.547 57.822 56.287 -0.020 0.000 0.965 193 K CB 0.259 32.747 32.500 -0.019 0.000 0.746 193 K HN 0.195 nan 8.250 nan 0.000 0.457 194 T N -1.170 113.335 114.554 -0.082 0.000 3.176 194 T HA 0.157 4.507 4.350 -0.000 0.000 0.259 194 T C 1.612 176.238 174.700 -0.122 0.000 0.978 194 T CA 0.303 62.372 62.100 -0.051 0.000 1.050 194 T CB 0.216 69.094 68.868 0.016 0.000 1.136 194 T HN 0.105 nan 8.240 nan 0.000 0.465 195 A N 1.195 123.894 122.820 -0.201 0.000 1.968 195 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 195 A C 2.405 179.779 177.584 -0.350 0.000 1.169 195 A CA 1.855 53.765 52.037 -0.212 0.000 0.638 195 A CB -0.791 18.179 19.000 -0.050 0.000 0.812 195 A HN 0.383 nan 8.150 nan 0.000 0.446 196 S N -0.721 114.609 115.700 -0.617 0.000 2.382 196 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 196 S C 1.898 176.383 174.600 -0.191 0.000 1.027 196 S CA 1.496 59.384 58.200 -0.521 0.000 0.991 196 S CB -0.401 62.539 63.200 -0.433 0.000 0.823 196 S HN 0.476 nan 8.310 nan 0.000 0.469 197 L N 1.114 122.249 121.223 -0.147 0.000 2.044 197 L HA 0.187 4.527 4.340 -0.000 0.000 0.205 197 L C 2.035 178.853 176.870 -0.088 0.000 1.075 197 L CA 1.576 56.368 54.840 -0.080 0.000 0.747 197 L CB -0.712 41.323 42.059 -0.041 0.000 0.903 197 L HN 0.420 nan 8.230 nan 0.000 0.435 198 I N -0.902 119.598 120.570 -0.116 0.000 2.493 198 I HA -0.188 3.982 4.170 -0.000 0.000 0.254 198 I C 2.535 178.584 176.117 -0.113 0.000 1.160 198 I CA 1.527 62.760 61.300 -0.113 0.000 1.445 198 I CB -0.360 37.562 38.000 -0.131 0.000 1.086 198 I HN 0.535 nan 8.210 nan 0.000 0.433 199 S N 0.237 115.832 115.700 -0.176 0.000 2.357 199 S HA -0.133 4.337 4.470 -0.000 0.000 0.221 199 S C 1.917 176.409 174.600 -0.179 0.000 1.031 199 S CA 1.157 59.177 58.200 -0.301 0.000 0.982 199 S CB -0.790 62.056 63.200 -0.590 0.000 0.853 199 S HN 0.534 nan 8.310 nan 0.000 0.458 200 N N 1.390 120.060 118.700 -0.049 0.000 2.309 200 N HA 0.042 4.782 4.740 -0.000 0.000 0.182 200 N C 1.881 177.432 175.510 0.068 0.000 1.018 200 N CA 1.074 54.193 53.050 0.115 0.000 0.876 200 N CB -0.441 38.114 38.487 0.113 0.000 0.972 200 N HN 0.448 nan 8.380 nan 0.000 0.434 201 S N 0.686 116.393 115.700 0.011 0.000 2.353 201 S HA -0.115 4.355 4.470 -0.000 0.000 0.222 201 S C 2.324 176.934 174.600 0.018 0.000 1.035 201 S CA 0.809 59.010 58.200 0.002 0.000 1.025 201 S CB -0.277 62.906 63.200 -0.028 0.000 0.902 201 S HN 0.440 nan 8.310 nan 0.000 0.440 202 C N 1.329 120.642 119.300 0.022 0.000 2.413 202 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 202 C C 2.682 177.718 174.990 0.076 0.000 1.236 202 C CA 0.994 60.038 59.018 0.044 0.000 1.735 202 C CB -0.994 26.790 27.740 0.074 0.000 2.031 202 C HN 0.628 nan 8.230 nan 0.000 0.474 203 K N 0.991 121.473 120.400 0.137 0.000 2.097 203 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 203 K C 2.045 178.703 176.600 0.096 0.000 1.049 203 K CA 1.531 57.919 56.287 0.168 0.000 0.933 203 K CB -0.282 32.401 32.500 0.305 0.000 0.717 203 K HN 0.425 nan 8.250 nan 0.000 0.442 204 A N 0.445 123.310 122.820 0.075 0.000 1.972 204 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 204 A C 2.171 179.769 177.584 0.024 0.000 1.169 204 A CA 1.512 53.574 52.037 0.041 0.000 0.635 204 A CB -0.500 18.516 19.000 0.026 0.000 0.810 204 A HN 0.174 nan 8.150 nan 0.000 0.446 205 V N -0.236 119.690 119.914 0.020 0.000 2.270 205 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 205 V C 3.068 179.165 176.094 0.006 0.000 1.043 205 V CA 1.934 64.237 62.300 0.005 0.000 1.014 205 V CB -1.203 30.616 31.823 -0.008 0.000 0.645 205 V HN 0.607 nan 8.190 nan 0.000 0.447 206 A N -0.481 122.349 122.820 0.017 0.000 1.978 206 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 206 A C 2.360 179.953 177.584 0.015 0.000 1.170 206 A CA 2.137 54.183 52.037 0.016 0.000 0.636 206 A CB -0.583 18.436 19.000 0.031 0.000 0.810 206 A HN 0.357 nan 8.150 nan 0.000 0.448 207 V N -0.797 119.129 119.914 0.020 0.000 2.346 207 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 207 V C 2.399 178.497 176.094 0.006 0.000 1.037 207 V CA 1.656 63.964 62.300 0.014 0.000 1.029 207 V CB -0.655 31.178 31.823 0.017 0.000 0.663 207 V HN 0.516 nan 8.190 nan 0.000 0.454 208 L N 0.153 121.379 121.223 0.005 0.000 2.127 208 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 208 L C 2.405 179.273 176.870 -0.002 0.000 1.089 208 L CA 2.230 57.071 54.840 0.000 0.000 0.757 208 L CB -0.869 41.189 42.059 -0.002 0.000 0.899 208 L HN 0.337 nan 8.230 nan 0.000 0.434 209 T N -0.980 113.573 114.554 -0.002 0.000 3.023 209 T HA 0.121 4.471 4.350 -0.000 0.000 0.266 209 T C 1.284 175.982 174.700 -0.004 0.000 1.093 209 T CA 0.888 62.985 62.100 -0.005 0.000 1.129 209 T CB -0.256 68.607 68.868 -0.007 0.000 0.899 209 T HN 0.606 nan 8.240 nan 0.000 0.491 210 G N 1.277 110.077 108.800 -0.001 0.000 2.132 210 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.234 210 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.234 210 G C 0.063 174.963 174.900 -0.001 0.000 0.989 210 G CA -0.327 44.773 45.100 -0.001 0.000 0.676 210 G HN 0.392 nan 8.290 nan 0.000 0.522 211 Q N 0.421 120.221 119.800 0.001 0.000 2.651 211 Q HA 0.299 4.639 4.340 -0.000 0.000 0.224 211 Q C 1.012 177.013 176.000 0.003 0.000 1.094 211 Q CA 0.709 56.513 55.803 0.002 0.000 1.018 211 Q CB 0.129 28.869 28.738 0.004 0.000 1.292 211 Q HN 0.382 nan 8.270 nan 0.000 0.588 212 T N 0.908 115.464 114.554 0.003 0.000 2.900 212 T HA 0.133 4.483 4.350 -0.000 0.000 0.307 212 T C 1.356 176.058 174.700 0.004 0.000 1.065 212 T CA 0.211 62.313 62.100 0.002 0.000 1.105 212 T CB 0.721 69.591 68.868 0.002 0.000 0.979 212 T HN 0.656 nan 8.240 nan 0.000 0.544 213 A N 2.252 125.072 122.820 -0.001 0.000 1.958 213 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 213 A C 2.128 179.711 177.584 -0.003 0.000 1.178 213 A CA 1.870 53.904 52.037 -0.005 0.000 0.642 213 A CB -0.640 18.353 19.000 -0.012 0.000 0.816 213 A HN 0.877 nan 8.150 nan 0.000 0.453 214 E N -0.622 119.579 120.200 0.002 0.000 2.107 214 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 214 E C 1.901 178.514 176.600 0.021 0.000 0.982 214 E CA 1.106 57.511 56.400 0.008 0.000 0.809 214 E CB -0.326 29.378 29.700 0.007 0.000 0.756 214 E HN 0.355 nan 8.360 nan 0.000 0.459 215 V N 0.950 120.876 119.914 0.020 0.000 2.515 215 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 215 V C 2.163 178.283 176.094 0.043 0.000 1.058 215 V CA 1.586 63.902 62.300 0.027 0.000 1.064 215 V CB -0.710 31.121 31.823 0.015 0.000 0.675 215 V HN 0.334 nan 8.190 nan 0.000 0.461 216 A N 0.546 123.390 122.820 0.040 0.000 1.933 216 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 216 A C 2.424 180.071 177.584 0.105 0.000 1.175 216 A CA 2.022 54.096 52.037 0.062 0.000 0.628 216 A CB -0.684 18.339 19.000 0.038 0.000 0.814 216 A HN 0.629 nan 8.150 nan 0.000 0.444 217 V N -2.094 117.861 119.914 0.068 0.000 2.809 217 V HA -0.091 4.029 4.120 -0.000 0.000 0.256 217 V C 2.042 178.246 176.094 0.184 0.000 1.080 217 V CA 1.778 64.133 62.300 0.093 0.000 1.102 217 V CB -0.573 31.244 31.823 -0.010 0.000 0.705 217 V HN 0.248 nan 8.190 nan 0.000 0.475 218 L N 1.189 122.491 121.223 0.131 0.000 2.056 218 L HA 0.149 4.489 4.340 -0.000 0.000 0.207 218 L C 2.852 179.822 176.870 0.166 0.000 1.078 218 L CA 2.223 57.143 54.840 0.132 0.000 0.749 218 L CB -1.481 40.626 42.059 0.079 0.000 0.901 218 L HN 0.417 nan 8.230 nan 0.000 0.433 219 A N -1.273 121.637 122.820 0.150 0.000 1.877 219 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 219 A C 2.320 180.039 177.584 0.226 0.000 1.186 219 A CA 1.682 53.808 52.037 0.149 0.000 0.620 219 A CB -1.093 17.968 19.000 0.102 0.000 0.822 219 A HN 0.392 nan 8.150 nan 0.000 0.443 220 F N 0.872 120.879 119.950 0.095 0.000 2.091 220 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 220 F C 2.356 178.230 175.800 0.123 0.000 1.103 220 F CA 2.287 60.351 58.000 0.106 0.000 1.228 220 F CB 0.029 39.081 39.000 0.086 0.000 0.984 220 F HN 0.224 nan 8.300 nan 0.000 0.477 221 E N -0.711 119.695 120.200 0.344 0.000 2.106 221 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 221 E C 1.989 178.673 176.600 0.139 0.000 0.984 221 E CA 1.260 57.799 56.400 0.233 0.000 0.806 221 E CB -0.939 28.898 29.700 0.228 0.000 0.750 221 E HN 0.632 nan 8.360 nan 0.000 0.458 222 Y N 1.225 121.556 120.300 0.051 0.000 2.128 222 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 222 Y C 2.319 178.211 175.900 -0.014 0.000 1.154 222 Y CA 2.157 60.271 58.100 0.024 0.000 1.149 222 Y CB -0.577 37.892 38.460 0.015 0.000 0.976 222 Y HN 0.030 nan 8.280 nan 0.000 0.505 223 G N -0.086 108.722 108.800 0.014 0.000 2.402 223 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 223 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 223 G C 1.795 176.586 174.900 -0.182 0.000 1.162 223 G CA 0.695 45.727 45.100 -0.113 0.000 0.777 223 G HN 0.361 nan 8.290 nan 0.000 0.539 224 R N 0.321 120.699 120.500 -0.205 0.000 2.080 224 R HA -0.080 4.260 4.340 -0.000 0.000 0.236 224 R C 2.368 178.621 176.300 -0.078 0.000 1.137 224 R CA 1.597 57.625 56.100 -0.120 0.000 0.943 224 R CB -0.313 29.902 30.300 -0.141 0.000 0.846 224 R HN 0.288 nan 8.270 nan 0.000 0.431 225 N N 0.592 119.248 118.700 -0.074 0.000 2.171 225 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 225 N C 1.823 177.295 175.510 -0.064 0.000 1.021 225 N CA 0.823 53.858 53.050 -0.026 0.000 0.854 225 N CB -0.163 38.366 38.487 0.069 0.000 0.994 225 N HN 0.147 nan 8.380 nan 0.000 0.426 226 L N 1.435 122.545 121.223 -0.187 0.000 2.046 226 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 226 L C 2.191 179.057 176.870 -0.007 0.000 1.077 226 L CA 1.690 56.430 54.840 -0.166 0.000 0.747 226 L CB -1.060 40.720 42.059 -0.465 0.000 0.896 226 L HN 0.084 nan 8.230 nan 0.000 0.432 227 G N -0.315 108.453 108.800 -0.053 0.000 2.446 227 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 227 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 227 G C 1.590 176.512 174.900 0.036 0.000 1.168 227 G CA 1.240 46.341 45.100 0.002 0.000 0.771 227 G HN 0.447 nan 8.290 nan 0.000 0.551 228 L N 0.624 121.811 121.223 -0.061 0.000 2.046 228 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 228 L C 3.411 180.264 176.870 -0.029 0.000 1.077 228 L CA 1.066 55.822 54.840 -0.141 0.000 0.747 228 L CB -0.444 41.316 42.059 -0.498 0.000 0.896 228 L HN 0.312 nan 8.230 nan 0.000 0.432 229 A N -0.236 122.611 122.820 0.045 0.000 1.898 229 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 229 A C 2.181 179.829 177.584 0.107 0.000 1.181 229 A CA 1.311 53.416 52.037 0.115 0.000 0.620 229 A CB -0.838 18.242 19.000 0.133 0.000 0.819 229 A HN 0.357 nan 8.150 nan 0.000 0.442 230 F N 0.479 120.423 119.950 -0.010 0.000 2.091 230 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 230 F C 2.482 178.258 175.800 -0.039 0.000 1.103 230 F CA 2.460 60.433 58.000 -0.046 0.000 1.228 230 F CB -0.222 38.751 39.000 -0.045 0.000 0.984 230 F HN 0.289 nan 8.300 nan 0.000 0.477 231 Q N 0.461 120.321 119.800 0.101 0.000 2.119 231 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 231 Q C 2.117 178.129 176.000 0.020 0.000 0.972 231 Q CA 1.759 57.582 55.803 0.034 0.000 0.847 231 Q CB -0.522 28.248 28.738 0.054 0.000 0.903 231 Q HN 0.569 nan 8.270 nan 0.000 0.433 232 L N -0.431 120.829 121.223 0.061 0.000 2.046 232 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 232 L C 2.025 178.925 176.870 0.049 0.000 1.077 232 L CA 0.610 55.520 54.840 0.117 0.000 0.747 232 L CB -0.435 41.721 42.059 0.161 0.000 0.896 232 L HN 0.272 nan 8.230 nan 0.000 0.432 233 I N -0.348 120.198 120.570 -0.041 0.000 2.315 233 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 233 I C 2.151 178.181 176.117 -0.145 0.000 1.117 233 I CA 1.347 62.589 61.300 -0.098 0.000 1.404 233 I CB -1.093 36.811 38.000 -0.159 0.000 1.071 233 I HN 0.264 nan 8.210 nan 0.000 0.419 234 D N 1.345 121.605 120.400 -0.234 0.000 2.106 234 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 234 D C 1.695 177.951 176.300 -0.074 0.000 0.997 234 D CA 1.397 55.273 54.000 -0.208 0.000 0.834 234 D CB -0.133 40.522 40.800 -0.241 0.000 0.956 234 D HN 0.310 nan 8.370 nan 0.000 0.448 235 D N -0.282 120.125 120.400 0.011 0.000 2.219 235 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 235 D C 2.253 178.647 176.300 0.157 0.000 0.970 235 D CA 0.328 54.379 54.000 0.085 0.000 0.851 235 D CB -0.151 40.751 40.800 0.170 0.000 0.943 235 D HN 0.330 nan 8.370 nan 0.000 0.488 236 I N 0.529 121.170 120.570 0.119 0.000 2.202 236 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 236 I C 2.367 178.553 176.117 0.116 0.000 1.091 236 I CA 0.693 62.083 61.300 0.150 0.000 1.368 236 I CB -0.116 37.932 38.000 0.080 0.000 1.058 236 I HN -0.084 nan 8.210 nan 0.000 0.410 237 L N 0.095 121.328 121.223 0.016 0.000 2.191 237 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 237 L C 2.023 178.869 176.870 -0.039 0.000 1.103 237 L CA 1.176 56.004 54.840 -0.020 0.000 0.769 237 L CB -0.648 41.366 42.059 -0.075 0.000 0.908 237 L HN 0.266 nan 8.230 nan 0.000 0.438 238 D N -0.109 120.242 120.400 -0.080 0.000 2.149 238 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 238 D C 1.899 178.041 176.300 -0.264 0.000 0.990 238 D CA 1.472 55.351 54.000 -0.202 0.000 0.839 238 D CB 0.075 40.694 40.800 -0.301 0.000 0.948 238 D HN 0.193 nan 8.370 nan 0.000 0.460 239 F N -0.547 119.386 119.950 -0.028 0.000 2.387 239 F HA 0.084 4.611 4.527 -0.000 0.000 0.294 239 F C 2.564 178.353 175.800 -0.019 0.000 1.093 239 F CA 1.284 59.273 58.000 -0.019 0.000 1.420 239 F CB -0.246 38.749 39.000 -0.008 0.000 1.086 239 F HN 0.034 nan 8.300 nan 0.000 0.531 240 T N -3.462 111.181 114.554 0.149 0.000 3.042 240 T HA 0.517 4.867 4.350 -0.000 0.000 0.245 240 T C 1.392 176.112 174.700 0.033 0.000 1.029 240 T CA 0.393 62.543 62.100 0.084 0.000 1.120 240 T CB -0.437 68.469 68.868 0.064 0.000 0.917 240 T HN 0.382 nan 8.240 nan 0.000 0.467 241 G N 1.310 110.115 108.800 0.008 0.000 2.750 241 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.228 241 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.228 241 G C 0.894 175.786 174.900 -0.012 0.000 1.367 241 G CA 0.886 45.979 45.100 -0.012 0.000 0.871 241 G HN 0.960 nan 8.290 nan 0.000 0.560 242 T N -2.863 111.682 114.554 -0.015 0.000 2.867 242 T HA -0.013 4.337 4.350 -0.000 0.000 0.268 242 T C 2.404 177.100 174.700 -0.007 0.000 1.057 242 T CA 2.506 64.597 62.100 -0.014 0.000 1.136 242 T CB -0.410 68.451 68.868 -0.012 0.000 0.874 242 T HN 1.141 nan 8.240 nan 0.000 0.466 243 S N 1.448 117.146 115.700 -0.002 0.000 2.481 243 S HA 0.406 4.876 4.470 -0.000 0.000 0.231 243 S C 1.744 176.346 174.600 0.003 0.000 0.996 243 S CA 0.702 58.903 58.200 0.001 0.000 0.942 243 S CB -0.595 62.607 63.200 0.003 0.000 0.768 243 S HN 1.262 nan 8.310 nan 0.000 0.520 244 A N 0.971 123.794 122.820 0.005 0.000 2.899 244 A HA -0.177 4.143 4.320 -0.000 0.000 0.257 244 A C 0.768 178.360 177.584 0.013 0.000 1.335 244 A CA 0.724 52.765 52.037 0.008 0.000 0.924 244 A CB -2.462 16.540 19.000 0.003 0.000 1.105 244 A HN 0.827 nan 8.150 nan 0.000 0.765 245 S N -1.130 114.579 115.700 0.016 0.000 2.638 245 S HA 0.783 5.253 4.470 -0.000 0.000 0.298 245 S C -0.135 174.485 174.600 0.032 0.000 1.111 245 S CA -0.794 57.416 58.200 0.018 0.000 1.027 245 S CB 1.680 64.887 63.200 0.011 0.000 1.064 245 S HN 1.089 nan 8.310 nan 0.000 0.525 246 L N 2.210 123.452 121.223 0.033 0.000 2.499 246 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 246 L C 1.429 178.334 176.870 0.059 0.000 1.195 246 L CA 2.140 57.013 54.840 0.054 0.000 0.882 246 L CB 0.027 42.102 42.059 0.026 0.000 1.133 246 L HN 1.199 nan 8.230 nan 0.000 0.483 247 G N 2.527 111.384 108.800 0.096 0.000 2.284 247 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.230 247 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.230 247 G C 1.165 176.090 174.900 0.042 0.000 1.021 247 G CA 0.323 45.467 45.100 0.073 0.000 0.619 247 G HN 0.558 nan 8.290 nan 0.000 0.510 248 K N 1.329 121.750 120.400 0.033 0.000 2.525 248 K HA 0.307 4.627 4.320 -0.000 0.000 0.192 248 K C 1.669 178.270 176.600 0.002 0.000 1.029 248 K CA 0.364 56.659 56.287 0.014 0.000 1.029 248 K CB 0.065 32.572 32.500 0.011 0.000 0.814 248 K HN 0.480 nan 8.250 nan 0.000 0.503 249 G N -0.086 108.715 108.800 0.002 0.000 2.547 249 G HA2 0.033 3.993 3.960 -0.000 0.000 0.291 249 G HA3 0.033 3.993 3.960 -0.000 0.000 0.291 249 G C 0.740 175.603 174.900 -0.062 0.000 1.211 249 G CA -0.492 44.587 45.100 -0.033 0.000 0.950 249 G HN 0.157 nan 8.290 nan 0.000 0.504 250 S N -0.738 114.908 115.700 -0.090 0.000 2.419 250 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 250 S C 1.557 176.072 174.600 -0.141 0.000 1.016 250 S CA 0.927 59.067 58.200 -0.100 0.000 0.974 250 S CB -0.405 62.735 63.200 -0.101 0.000 0.786 250 S HN 0.833 nan 8.310 nan 0.000 0.492 251 L N 0.562 121.658 121.223 -0.212 0.000 4.232 251 L HA -0.283 4.057 4.340 -0.000 0.000 0.415 251 L C 1.537 178.217 176.870 -0.317 0.000 1.168 251 L CA 0.362 55.025 54.840 -0.296 0.000 0.966 251 L CB -2.608 39.355 42.059 -0.160 0.000 2.052 251 L HN 0.288 nan 8.230 nan 0.000 0.887 252 S N -0.336 115.173 115.700 -0.318 0.000 2.359 252 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 252 S C 1.392 175.687 174.600 -0.509 0.000 1.035 252 S CA 1.708 59.660 58.200 -0.412 0.000 1.018 252 S CB -0.109 62.904 63.200 -0.312 0.000 0.876 252 S HN 0.546 nan 8.310 nan 0.000 0.448 253 D N 0.944 121.121 120.400 -0.372 0.000 2.123 253 D HA -0.059 4.581 4.640 -0.000 0.000 0.196 253 D C 1.768 177.958 176.300 -0.184 0.000 0.992 253 D CA 0.719 54.566 54.000 -0.254 0.000 0.833 253 D CB -0.326 40.353 40.800 -0.202 0.000 0.954 253 D HN 0.273 nan 8.370 nan 0.000 0.455 254 I N 0.518 120.954 120.570 -0.223 0.000 2.716 254 I HA -0.042 4.128 4.170 -0.000 0.000 0.259 254 I C 1.959 178.068 176.117 -0.015 0.000 1.172 254 I CA 0.777 62.049 61.300 -0.048 0.000 1.478 254 I CB -0.058 37.972 38.000 0.051 0.000 1.104 254 I HN -0.176 nan 8.210 nan 0.000 0.439 255 R N -0.649 119.796 120.500 -0.091 0.000 2.120 255 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 255 R C 1.364 177.766 176.300 0.170 0.000 1.123 255 R CA 1.474 57.575 56.100 0.002 0.000 0.975 255 R CB -0.437 29.832 30.300 -0.051 0.000 0.866 255 R HN 0.575 nan 8.270 nan 0.000 0.446 256 H N -1.332 117.736 119.070 -0.004 0.000 2.529 256 H HA 0.191 4.747 4.556 -0.000 0.000 0.277 256 H C 0.884 176.224 175.328 0.020 0.000 1.004 256 H CA -0.162 55.889 56.048 0.005 0.000 1.167 256 H CB 0.788 30.549 29.762 -0.001 0.000 1.445 256 H HN 0.382 nan 8.280 nan 0.000 0.554 257 G N 1.662 110.544 108.800 0.136 0.000 2.258 257 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.274 257 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.274 257 G C 0.212 175.178 174.900 0.109 0.000 1.021 257 G CA 0.397 45.565 45.100 0.114 0.000 0.798 257 G HN 0.232 nan 8.290 nan 0.000 0.507 258 V N 1.447 121.423 119.914 0.104 0.000 2.614 258 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 258 V C 0.808 176.963 176.094 0.102 0.000 1.049 258 V CA -0.527 61.832 62.300 0.099 0.000 1.038 258 V CB 1.386 33.262 31.823 0.088 0.000 0.980 258 V HN 0.252 nan 8.190 nan 0.000 0.481 259 I N 4.689 125.327 120.570 0.114 0.000 2.355 259 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 259 I C 0.531 176.623 176.117 -0.042 0.000 0.999 259 I CA -0.070 61.283 61.300 0.089 0.000 1.163 259 I CB 1.189 39.281 38.000 0.153 0.000 1.316 259 I HN 0.820 nan 8.210 nan 0.000 0.454 260 T N 1.796 116.295 114.554 -0.092 0.000 2.937 260 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 260 T C 1.347 175.741 174.700 -0.510 0.000 1.012 260 T CA -0.112 61.770 62.100 -0.363 0.000 0.997 260 T CB 1.855 70.739 68.868 0.026 0.000 1.136 260 T HN 0.503 nan 8.240 nan 0.000 0.551 261 A N 1.029 123.466 122.820 -0.637 0.000 1.884 261 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 261 A C -0.173 177.305 177.584 -0.177 0.000 1.197 261 A CA 1.944 53.721 52.037 -0.434 0.000 0.637 261 A CB -2.271 16.707 19.000 -0.036 0.000 0.827 261 A HN 0.753 nan 8.150 nan 0.000 0.450 262 P HA -0.169 nan 4.420 nan 0.000 0.216 262 P C 1.429 178.680 177.300 -0.081 0.000 1.153 262 P CA 1.121 64.232 63.100 0.018 0.000 0.858 262 P CB -0.135 31.457 31.700 -0.180 0.000 0.789 263 I N -1.481 119.007 120.570 -0.137 0.000 2.252 263 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 263 I C 2.311 178.358 176.117 -0.117 0.000 1.102 263 I CA 1.403 62.639 61.300 -0.108 0.000 1.385 263 I CB -1.312 36.689 38.000 0.002 0.000 1.064 263 I HN -0.030 nan 8.210 nan 0.000 0.414 264 L N -0.603 120.496 121.223 -0.206 0.000 2.141 264 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 264 L C 2.532 179.251 176.870 -0.252 0.000 1.094 264 L CA 1.119 55.803 54.840 -0.260 0.000 0.763 264 L CB -0.661 41.180 42.059 -0.364 0.000 0.908 264 L HN 0.045 nan 8.230 nan 0.000 0.437 265 F N 0.296 120.202 119.950 -0.074 0.000 2.084 265 F HA -0.169 4.358 4.527 -0.000 0.000 0.296 265 F C 2.668 178.424 175.800 -0.073 0.000 1.111 265 F CA 1.121 59.082 58.000 -0.065 0.000 1.224 265 F CB -1.167 37.799 39.000 -0.057 0.000 0.991 265 F HN -0.014 nan 8.300 nan 0.000 0.471 266 A N -0.240 122.648 122.820 0.114 0.000 1.940 266 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 266 A C 2.268 179.883 177.584 0.052 0.000 1.176 266 A CA 1.829 53.922 52.037 0.094 0.000 0.631 266 A CB -0.942 18.113 19.000 0.091 0.000 0.814 266 A HN 0.386 nan 8.150 nan 0.000 0.446 267 M N -0.812 118.767 119.600 -0.034 0.000 2.195 267 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 267 M C 1.956 178.199 176.300 -0.095 0.000 1.066 267 M CA 1.944 57.181 55.300 -0.104 0.000 1.089 267 M CB -0.356 32.131 32.600 -0.190 0.000 1.377 267 M HN 0.531 nan 8.290 nan 0.000 0.411 268 E N -0.322 119.840 120.200 -0.063 0.000 2.106 268 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 268 E C 1.822 178.339 176.600 -0.137 0.000 0.984 268 E CA 1.186 57.547 56.400 -0.065 0.000 0.806 268 E CB -0.017 29.683 29.700 0.001 0.000 0.750 268 E HN 0.591 nan 8.360 nan 0.000 0.458 269 E N -0.451 119.615 120.200 -0.223 0.000 2.112 269 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 269 E C -0.226 175.953 176.600 -0.701 0.000 0.979 269 E CA 0.506 56.601 56.400 -0.508 0.000 0.814 269 E CB 0.236 29.513 29.700 -0.705 0.000 0.762 269 E HN 0.104 nan 8.360 nan 0.000 0.460 270 F N 0.084 119.975 119.950 -0.098 0.000 2.552 270 F HA 0.292 4.819 4.527 -0.000 0.000 0.369 270 F C -2.107 173.540 175.800 -0.256 0.000 1.112 270 F CA -2.626 55.263 58.000 -0.184 0.000 1.129 270 F CB 1.585 40.416 39.000 -0.282 0.000 1.360 270 F HN -0.136 nan 8.300 nan 0.000 0.473 271 P HA -0.152 nan 4.420 nan 0.000 0.222 271 P C 1.138 178.345 177.300 -0.156 0.000 1.147 271 P CA 1.325 64.358 63.100 -0.112 0.000 0.790 271 P CB 0.234 31.889 31.700 -0.074 0.000 0.780 272 Q N -0.379 119.317 119.800 -0.174 0.000 2.077 272 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 272 Q C 2.140 177.952 176.000 -0.313 0.000 0.989 272 Q CA 1.174 56.840 55.803 -0.228 0.000 0.853 272 Q CB -1.224 27.361 28.738 -0.255 0.000 0.907 272 Q HN 0.222 nan 8.270 nan 0.000 0.418 273 L N 0.631 121.564 121.223 -0.482 0.000 2.151 273 L HA -0.314 4.026 4.340 -0.000 0.000 0.215 273 L C 2.663 179.374 176.870 -0.266 0.000 1.084 273 L CA 1.369 55.981 54.840 -0.380 0.000 0.764 273 L CB -0.229 41.636 42.059 -0.323 0.000 0.891 273 L HN 0.276 nan 8.230 nan 0.000 0.435 274 R N -0.431 119.877 120.500 -0.320 0.000 2.091 274 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 274 R C 2.115 178.291 176.300 -0.207 0.000 1.136 274 R CA 1.632 57.463 56.100 -0.449 0.000 0.959 274 R CB -0.019 30.036 30.300 -0.407 0.000 0.856 274 R HN 0.368 nan 8.270 nan 0.000 0.437 275 E N 0.165 120.296 120.200 -0.115 0.000 2.028 275 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 275 E C 2.058 178.655 176.600 -0.005 0.000 0.984 275 E CA 1.397 57.779 56.400 -0.029 0.000 0.800 275 E CB -0.656 29.031 29.700 -0.022 0.000 0.758 275 E HN 0.323 nan 8.360 nan 0.000 0.448 276 V N 0.426 120.326 119.914 -0.023 0.000 2.568 276 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 276 V C 2.176 178.295 176.094 0.041 0.000 1.072 276 V CA 1.598 63.911 62.300 0.022 0.000 1.084 276 V CB -0.430 31.428 31.823 0.058 0.000 0.676 276 V HN 0.036 nan 8.190 nan 0.000 0.469 277 V N 0.826 120.758 119.914 0.031 0.000 2.548 277 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 277 V C 2.446 178.609 176.094 0.114 0.000 1.055 277 V CA 2.278 64.625 62.300 0.079 0.000 1.065 277 V CB -0.676 31.194 31.823 0.078 0.000 0.681 277 V HN 0.617 nan 8.190 nan 0.000 0.462 278 D N -0.486 119.986 120.400 0.119 0.000 2.097 278 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 278 D C 2.076 178.418 176.300 0.070 0.000 0.984 278 D CA 0.853 54.918 54.000 0.108 0.000 0.826 278 D CB -0.242 40.623 40.800 0.108 0.000 0.973 278 D HN 0.322 nan 8.370 nan 0.000 0.460 279 Q N 0.752 120.587 119.800 0.057 0.000 2.557 279 Q HA -0.025 4.315 4.340 -0.000 0.000 0.217 279 Q C 1.948 177.976 176.000 0.047 0.000 0.978 279 Q CA -0.025 55.805 55.803 0.045 0.000 0.950 279 Q CB -0.273 28.487 28.738 0.038 0.000 0.991 279 Q HN 0.187 nan 8.270 nan 0.000 0.533 280 V N 0.346 120.294 119.914 0.058 0.000 2.323 280 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 280 V C 1.939 178.065 176.094 0.053 0.000 1.041 280 V CA 1.844 64.180 62.300 0.060 0.000 1.025 280 V CB -0.362 31.506 31.823 0.075 0.000 0.656 280 V HN 0.359 nan 8.190 nan 0.000 0.451 281 A N -0.346 122.504 122.820 0.051 0.000 1.930 281 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 281 A C 2.338 179.939 177.584 0.029 0.000 1.175 281 A CA 1.923 53.984 52.037 0.040 0.000 0.627 281 A CB -0.828 18.192 19.000 0.034 0.000 0.815 281 A HN 0.760 nan 8.150 nan 0.000 0.443 282 A N -1.519 121.318 122.820 0.028 0.000 2.014 282 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 282 A C 0.760 178.356 177.584 0.021 0.000 1.163 282 A CA 1.485 53.535 52.037 0.021 0.000 0.652 282 A CB -0.004 19.008 19.000 0.021 0.000 0.808 282 A HN 0.380 nan 8.150 nan 0.000 0.449 283 D N -1.961 118.455 120.400 0.026 0.000 2.365 283 D HA 0.234 4.874 4.640 -0.000 0.000 0.235 283 D C -2.634 173.683 176.300 0.029 0.000 1.368 283 D CA -1.526 52.488 54.000 0.024 0.000 1.001 283 D CB 1.548 42.361 40.800 0.022 0.000 1.364 283 D HN -0.045 nan 8.370 nan 0.000 0.577 284 P HA 0.016 nan 4.420 nan 0.000 0.244 284 P C 0.902 178.219 177.300 0.028 0.000 1.211 284 P CA 0.106 63.225 63.100 0.032 0.000 0.760 284 P CB 0.238 31.956 31.700 0.029 0.000 0.961 285 R N -0.178 120.337 120.500 0.023 0.000 2.193 285 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 285 R C 1.766 178.081 176.300 0.025 0.000 1.055 285 R CA 0.515 56.626 56.100 0.019 0.000 0.995 285 R CB -0.343 29.964 30.300 0.013 0.000 0.893 285 R HN 0.253 nan 8.270 nan 0.000 0.459 286 N N 0.509 119.231 118.700 0.036 0.000 2.396 286 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 286 N C 1.799 177.345 175.510 0.061 0.000 1.028 286 N CA 0.705 53.785 53.050 0.049 0.000 0.893 286 N CB 0.053 38.572 38.487 0.054 0.000 0.967 286 N HN 0.002 nan 8.380 nan 0.000 0.440 287 V N 2.138 122.087 119.914 0.058 0.000 2.252 287 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 287 V C 1.829 177.961 176.094 0.064 0.000 1.056 287 V CA 1.781 64.123 62.300 0.069 0.000 1.022 287 V CB -0.391 31.463 31.823 0.053 0.000 0.641 287 V HN 0.273 nan 8.190 nan 0.000 0.445 288 D N -0.574 119.847 120.400 0.036 0.000 2.219 288 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 288 D C 2.019 178.313 176.300 -0.010 0.000 0.970 288 D CA 1.179 55.188 54.000 0.015 0.000 0.851 288 D CB 0.070 40.870 40.800 0.001 0.000 0.943 288 D HN 0.447 nan 8.370 nan 0.000 0.488 289 I N 1.043 121.613 120.570 -0.000 0.000 2.500 289 I HA -0.129 4.041 4.170 -0.000 0.000 0.252 289 I C 2.574 178.712 176.117 0.036 0.000 1.142 289 I CA 0.360 61.644 61.300 -0.028 0.000 1.451 289 I CB -0.109 37.899 38.000 0.013 0.000 1.093 289 I HN -0.123 nan 8.210 nan 0.000 0.430 290 A N 0.954 123.834 122.820 0.100 0.000 1.898 290 A HA -0.142 4.177 4.320 -0.000 0.000 0.216 290 A C 2.142 179.780 177.584 0.090 0.000 1.181 290 A CA 1.319 53.443 52.037 0.145 0.000 0.620 290 A CB -0.591 18.486 19.000 0.128 0.000 0.819 290 A HN 0.272 nan 8.150 nan 0.000 0.442 291 L N -0.031 121.224 121.223 0.053 0.000 2.131 291 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 291 L C 2.415 179.257 176.870 -0.047 0.000 1.092 291 L CA 1.579 56.429 54.840 0.016 0.000 0.759 291 L CB -0.730 41.358 42.059 0.048 0.000 0.903 291 L HN 0.336 nan 8.230 nan 0.000 0.435 292 E N -1.158 118.978 120.200 -0.108 0.000 2.058 292 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 292 E C 2.306 178.742 176.600 -0.273 0.000 0.997 292 E CA 1.450 57.715 56.400 -0.224 0.000 0.801 292 E CB -0.326 29.152 29.700 -0.370 0.000 0.746 292 E HN 0.457 nan 8.360 nan 0.000 0.450 293 Y N 0.272 120.450 120.300 -0.203 0.000 2.200 293 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 293 Y C 2.296 178.124 175.900 -0.120 0.000 1.137 293 Y CA 0.770 58.684 58.100 -0.310 0.000 1.163 293 Y CB -0.525 37.770 38.460 -0.275 0.000 0.988 293 Y HN 0.043 nan 8.280 nan 0.000 0.518 294 L N -0.268 120.991 121.223 0.061 0.000 2.056 294 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 294 L C 2.441 179.309 176.870 -0.004 0.000 1.078 294 L CA 2.133 56.968 54.840 -0.008 0.000 0.749 294 L CB -1.230 40.722 42.059 -0.179 0.000 0.901 294 L HN 0.191 nan 8.230 nan 0.000 0.433 295 G N -0.841 107.943 108.800 -0.027 0.000 2.442 295 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 295 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 295 G C 1.635 176.545 174.900 0.016 0.000 1.141 295 G CA 0.814 45.902 45.100 -0.020 0.000 0.763 295 G HN 0.426 nan 8.290 nan 0.000 0.554 296 K N 0.473 120.898 120.400 0.041 0.000 2.459 296 K HA 0.108 4.428 4.320 -0.000 0.000 0.193 296 K C 1.307 178.079 176.600 0.286 0.000 1.030 296 K CA 0.416 56.777 56.287 0.122 0.000 1.026 296 K CB 0.248 32.779 32.500 0.052 0.000 0.809 296 K HN 0.452 nan 8.250 nan 0.000 0.504 297 S N 0.027 115.895 115.700 0.281 0.000 2.758 297 S HA 0.290 4.760 4.470 -0.000 0.000 0.292 297 S C 0.401 175.041 174.600 0.068 0.000 1.131 297 S CA -0.844 57.492 58.200 0.226 0.000 0.997 297 S CB 1.421 64.785 63.200 0.273 0.000 1.111 297 S HN -0.042 nan 8.310 nan 0.000 0.552 298 K N -0.096 120.309 120.400 0.008 0.000 2.437 298 K HA 0.239 4.559 4.320 -0.000 0.000 0.205 298 K C 1.696 178.256 176.600 -0.066 0.000 1.026 298 K CA 0.157 56.417 56.287 -0.045 0.000 1.153 298 K CB -0.245 32.205 32.500 -0.084 0.000 0.863 298 K HN 0.756 nan 8.250 nan 0.000 0.502 299 G N 1.899 110.698 108.800 -0.001 0.000 2.446 299 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 299 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 299 G C 1.377 176.296 174.900 0.032 0.000 1.168 299 G CA 0.555 45.693 45.100 0.063 0.000 0.771 299 G HN 0.111 nan 8.290 nan 0.000 0.551 300 I N 1.301 121.852 120.570 -0.032 0.000 2.142 300 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 300 I C 2.860 178.958 176.117 -0.032 0.000 1.078 300 I CA 1.827 63.112 61.300 -0.026 0.000 1.343 300 I CB -1.242 36.735 38.000 -0.039 0.000 1.046 300 I HN 0.450 nan 8.210 nan 0.000 0.405 301 Q N 1.471 121.234 119.800 -0.061 0.000 2.061 301 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 301 Q C 2.269 178.178 176.000 -0.152 0.000 0.984 301 Q CA 1.998 57.751 55.803 -0.084 0.000 0.846 301 Q CB -0.185 28.508 28.738 -0.076 0.000 0.902 301 Q HN 0.404 nan 8.270 nan 0.000 0.421 302 R N -0.126 120.208 120.500 -0.277 0.000 2.148 302 R HA -0.007 4.333 4.340 -0.000 0.000 0.227 302 R C 2.337 178.308 176.300 -0.549 0.000 1.103 302 R CA 0.925 56.676 56.100 -0.581 0.000 0.983 302 R CB -0.252 29.395 30.300 -1.087 0.000 0.874 302 R HN 0.407 nan 8.270 nan 0.000 0.451 303 A N 1.065 123.790 122.820 -0.157 0.000 1.897 303 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 303 A C 2.109 179.753 177.584 0.100 0.000 1.181 303 A CA 1.039 53.197 52.037 0.202 0.000 0.620 303 A CB -0.299 18.870 19.000 0.282 0.000 0.821 303 A HN 0.129 nan 8.150 nan 0.000 0.443 304 R N 0.052 120.567 120.500 0.024 0.000 2.083 304 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 304 R C 2.135 178.438 176.300 0.005 0.000 1.137 304 R CA 2.061 58.170 56.100 0.015 0.000 0.951 304 R CB -0.331 29.964 30.300 -0.008 0.000 0.851 304 R HN 0.511 nan 8.270 nan 0.000 0.434 305 E N 0.166 120.342 120.200 -0.040 0.000 2.085 305 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 305 E C 1.760 178.349 176.600 -0.019 0.000 0.994 305 E CA 1.414 57.786 56.400 -0.047 0.000 0.801 305 E CB -0.409 29.232 29.700 -0.098 0.000 0.743 305 E HN 0.351 nan 8.360 nan 0.000 0.453 306 L N 0.105 121.335 121.223 0.012 0.000 2.056 306 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 306 L C 2.231 179.193 176.870 0.153 0.000 1.078 306 L CA 2.090 56.980 54.840 0.084 0.000 0.749 306 L CB -0.924 41.268 42.059 0.222 0.000 0.901 306 L HN 0.189 nan 8.230 nan 0.000 0.433 307 A N -0.493 122.425 122.820 0.163 0.000 1.908 307 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 307 A C 2.283 179.939 177.584 0.120 0.000 1.181 307 A CA 2.311 54.448 52.037 0.167 0.000 0.627 307 A CB -0.595 18.470 19.000 0.108 0.000 0.818 307 A HN 0.547 nan 8.150 nan 0.000 0.445 308 M N -1.326 118.312 119.600 0.064 0.000 2.175 308 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 308 M C 2.066 178.379 176.300 0.022 0.000 1.063 308 M CA 1.605 56.931 55.300 0.044 0.000 1.119 308 M CB -0.481 32.135 32.600 0.026 0.000 1.377 308 M HN 0.503 nan 8.290 nan 0.000 0.415 309 E N -0.296 119.887 120.200 -0.029 0.000 2.085 309 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 309 E C 1.708 178.236 176.600 -0.119 0.000 0.994 309 E CA 1.479 57.816 56.400 -0.105 0.000 0.801 309 E CB -0.110 29.471 29.700 -0.198 0.000 0.743 309 E HN 0.606 nan 8.360 nan 0.000 0.453 310 H N -0.821 118.271 119.070 0.037 0.000 2.428 310 H HA 0.038 4.594 4.556 -0.000 0.000 0.296 310 H C 1.907 177.245 175.328 0.017 0.000 1.062 310 H CA 0.897 56.962 56.048 0.029 0.000 1.350 310 H CB 0.116 29.899 29.762 0.035 0.000 1.403 310 H HN 0.180 nan 8.280 nan 0.000 0.533 311 A N 1.013 123.912 122.820 0.132 0.000 1.898 311 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 311 A C 2.031 179.663 177.584 0.081 0.000 1.181 311 A CA 1.626 53.718 52.037 0.091 0.000 0.620 311 A CB -0.238 18.819 19.000 0.095 0.000 0.819 311 A HN 0.354 nan 8.150 nan 0.000 0.442 312 N N 0.296 119.036 118.700 0.067 0.000 2.120 312 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 312 N C 1.603 177.150 175.510 0.062 0.000 1.024 312 N CA 1.328 54.413 53.050 0.058 0.000 0.852 312 N CB -0.535 37.971 38.487 0.032 0.000 1.003 312 N HN 0.501 nan 8.380 nan 0.000 0.424 313 L N 0.298 121.555 121.223 0.056 0.000 2.131 313 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 313 L C 2.235 179.161 176.870 0.095 0.000 1.092 313 L CA 0.961 55.843 54.840 0.070 0.000 0.759 313 L CB -0.356 41.747 42.059 0.073 0.000 0.903 313 L HN 0.141 nan 8.230 nan 0.000 0.435 314 A N -0.224 122.644 122.820 0.079 0.000 1.898 314 A HA -0.022 4.297 4.320 -0.000 0.000 0.214 314 A C 2.518 180.243 177.584 0.235 0.000 1.183 314 A CA 1.300 53.380 52.037 0.072 0.000 0.622 314 A CB -0.505 18.385 19.000 -0.184 0.000 0.824 314 A HN 0.355 nan 8.150 nan 0.000 0.444 315 A N 0.037 122.961 122.820 0.174 0.000 1.898 315 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 315 A C 2.462 180.125 177.584 0.131 0.000 1.181 315 A CA 1.880 54.022 52.037 0.174 0.000 0.620 315 A CB -0.962 18.116 19.000 0.129 0.000 0.819 315 A HN 1.020 nan 8.150 nan 0.000 0.442 316 A N -0.150 122.733 122.820 0.105 0.000 1.972 316 A HA 0.158 4.477 4.320 -0.000 0.000 0.219 316 A C 2.429 180.067 177.584 0.090 0.000 1.169 316 A CA 1.967 54.052 52.037 0.081 0.000 0.635 316 A CB -0.841 18.198 19.000 0.064 0.000 0.810 316 A HN 1.007 nan 8.150 nan 0.000 0.446 317 A N 0.082 122.978 122.820 0.126 0.000 1.898 317 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 317 A C 1.960 179.602 177.584 0.096 0.000 1.181 317 A CA 1.529 53.643 52.037 0.129 0.000 0.620 317 A CB -0.419 18.693 19.000 0.187 0.000 0.819 317 A HN 0.420 nan 8.150 nan 0.000 0.442 318 I N 0.127 120.756 120.570 0.097 0.000 2.315 318 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 318 I C 2.685 178.816 176.117 0.023 0.000 1.117 318 I CA 1.377 62.689 61.300 0.020 0.000 1.404 318 I CB -2.105 35.887 38.000 -0.014 0.000 1.071 318 I HN 0.337 nan 8.210 nan 0.000 0.419 319 G N 0.678 109.503 108.800 0.043 0.000 2.507 319 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 319 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 319 G C 1.583 176.498 174.900 0.026 0.000 1.119 319 G CA 1.050 46.170 45.100 0.033 0.000 0.751 319 G HN 0.459 nan 8.290 nan 0.000 0.574 320 S N 0.037 115.756 115.700 0.033 0.000 2.605 320 S HA 0.317 4.786 4.470 -0.000 0.000 0.217 320 S C 0.778 175.390 174.600 0.020 0.000 0.958 320 S CA -0.437 57.780 58.200 0.028 0.000 0.919 320 S CB 0.071 63.293 63.200 0.037 0.000 0.780 320 S HN 0.228 nan 8.310 nan 0.000 0.507 321 L N 2.696 123.927 121.223 0.013 0.000 2.439 321 L HA 0.224 4.564 4.340 -0.000 0.000 0.269 321 L C -2.073 174.798 176.870 0.001 0.000 1.179 321 L CA -1.891 52.951 54.840 0.004 0.000 0.828 321 L CB -0.252 41.801 42.059 -0.011 0.000 1.106 321 L HN -0.012 nan 8.230 nan 0.000 0.467 322 P HA -0.037 nan 4.420 nan 0.000 0.265 322 P C -0.651 176.647 177.300 -0.003 0.000 1.187 322 P CA -0.262 62.837 63.100 -0.001 0.000 0.766 322 P CB 0.231 31.930 31.700 -0.002 0.000 0.820 323 E N 0.833 121.032 120.200 -0.002 0.000 2.508 323 E HA 0.071 4.421 4.350 -0.000 0.000 0.266 323 E C -0.432 176.165 176.600 -0.006 0.000 1.010 323 E CA 0.040 56.438 56.400 -0.003 0.000 0.955 323 E CB 0.205 29.904 29.700 -0.002 0.000 0.946 323 E HN 0.320 nan 8.360 nan 0.000 0.454 324 T N 0.878 115.428 114.554 -0.007 0.000 2.883 324 T HA 0.221 4.571 4.350 -0.000 0.000 0.296 324 T C -0.589 174.107 174.700 -0.007 0.000 1.117 324 T CA -0.671 61.424 62.100 -0.008 0.000 1.006 324 T CB 1.717 70.578 68.868 -0.012 0.000 1.191 324 T HN 0.535 nan 8.240 nan 0.000 0.508 325 D N 0.639 121.035 120.400 -0.008 0.000 2.473 325 D HA 0.124 4.764 4.640 -0.000 0.000 0.230 325 D C 0.381 176.676 176.300 -0.008 0.000 1.097 325 D CA 0.008 54.004 54.000 -0.007 0.000 0.861 325 D CB 0.151 40.948 40.800 -0.006 0.000 1.114 325 D HN 0.454 nan 8.370 nan 0.000 0.500 326 N N 2.220 120.915 118.700 -0.009 0.000 2.429 326 N HA -0.106 4.634 4.740 -0.000 0.000 0.271 326 N C 1.056 176.559 175.510 -0.011 0.000 1.272 326 N CA 0.314 53.358 53.050 -0.010 0.000 0.921 326 N CB 1.456 39.936 38.487 -0.012 0.000 1.128 326 N HN -0.156 nan 8.380 nan 0.000 0.481 327 E N 3.101 123.295 120.200 -0.010 0.000 2.160 327 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 327 E C 0.517 177.110 176.600 -0.012 0.000 0.991 327 E CA 1.497 57.892 56.400 -0.009 0.000 0.810 327 E CB 0.122 29.818 29.700 -0.007 0.000 0.742 327 E HN 0.576 nan 8.360 nan 0.000 0.466 328 D N -0.893 119.500 120.400 -0.013 0.000 2.162 328 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 328 D C 1.960 178.247 176.300 -0.021 0.000 0.967 328 D CA 0.765 54.755 54.000 -0.016 0.000 0.840 328 D CB 0.067 40.858 40.800 -0.015 0.000 0.972 328 D HN 0.097 nan 8.370 nan 0.000 0.482 329 V N 1.356 121.256 119.914 -0.022 0.000 2.287 329 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 329 V C 2.383 178.459 176.094 -0.029 0.000 1.053 329 V CA 1.668 63.951 62.300 -0.028 0.000 1.027 329 V CB -0.326 31.482 31.823 -0.024 0.000 0.646 329 V HN 0.148 nan 8.190 nan 0.000 0.447 330 K N -0.629 119.758 120.400 -0.022 0.000 2.097 330 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 330 K C 2.426 179.014 176.600 -0.020 0.000 1.049 330 K CA 1.342 57.617 56.287 -0.020 0.000 0.933 330 K CB -0.215 32.277 32.500 -0.013 0.000 0.717 330 K HN 0.284 nan 8.250 nan 0.000 0.442 331 R N 0.240 120.729 120.500 -0.019 0.000 2.092 331 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 331 R C 2.153 178.439 176.300 -0.024 0.000 1.119 331 R CA 1.358 57.448 56.100 -0.017 0.000 0.970 331 R CB 0.021 30.312 30.300 -0.014 0.000 0.864 331 R HN 0.051 nan 8.270 nan 0.000 0.440 332 S N 0.260 115.939 115.700 -0.035 0.000 2.368 332 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 332 S C 1.766 176.325 174.600 -0.069 0.000 1.029 332 S CA 1.017 59.186 58.200 -0.052 0.000 0.988 332 S CB -0.078 63.086 63.200 -0.061 0.000 0.838 332 S HN 0.381 nan 8.310 nan 0.000 0.462 333 R N 0.947 121.409 120.500 -0.063 0.000 2.081 333 R HA 0.044 4.384 4.340 -0.000 0.000 0.235 333 R C 2.532 178.808 176.300 -0.041 0.000 1.131 333 R CA 0.984 57.042 56.100 -0.071 0.000 0.960 333 R CB -0.249 30.020 30.300 -0.052 0.000 0.856 333 R HN 0.326 nan 8.270 nan 0.000 0.436 334 R N 0.434 120.921 120.500 -0.022 0.000 2.092 334 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 334 R C 2.351 178.657 176.300 0.009 0.000 1.119 334 R CA 1.269 57.368 56.100 -0.002 0.000 0.970 334 R CB -0.335 29.964 30.300 -0.002 0.000 0.864 334 R HN 0.207 nan 8.270 nan 0.000 0.440 335 A N 1.448 124.266 122.820 -0.004 0.000 1.877 335 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 335 A C 2.217 179.812 177.584 0.018 0.000 1.186 335 A CA 1.068 53.110 52.037 0.007 0.000 0.620 335 A CB -0.566 18.427 19.000 -0.011 0.000 0.822 335 A HN 0.166 nan 8.150 nan 0.000 0.443 336 L N -0.698 120.508 121.223 -0.028 0.000 2.012 336 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 336 L C 2.495 179.453 176.870 0.147 0.000 1.073 336 L CA 1.584 56.404 54.840 -0.034 0.000 0.748 336 L CB -0.520 41.355 42.059 -0.308 0.000 0.891 336 L HN 0.395 nan 8.230 nan 0.000 0.431 337 I N -0.467 120.168 120.570 0.107 0.000 2.315 337 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 337 I C 2.104 178.318 176.117 0.160 0.000 1.117 337 I CA 1.197 62.590 61.300 0.155 0.000 1.404 337 I CB -0.280 37.775 38.000 0.093 0.000 1.071 337 I HN 0.241 nan 8.210 nan 0.000 0.419 338 D N 0.688 121.164 120.400 0.127 0.000 2.178 338 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 338 D C 2.026 178.450 176.300 0.206 0.000 0.980 338 D CA 0.966 55.056 54.000 0.150 0.000 0.842 338 D CB 0.104 40.966 40.800 0.104 0.000 0.948 338 D HN 0.026 nan 8.370 nan 0.000 0.472 339 L N 0.421 121.757 121.223 0.190 0.000 2.083 339 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 339 L C 2.598 179.618 176.870 0.250 0.000 1.083 339 L CA 2.004 56.974 54.840 0.217 0.000 0.752 339 L CB -1.368 40.787 42.059 0.160 0.000 0.899 339 L HN 0.278 nan 8.230 nan 0.000 0.433 340 T N -4.509 110.182 114.554 0.227 0.000 3.007 340 T HA -0.233 4.117 4.350 -0.000 0.000 0.270 340 T C 1.894 176.708 174.700 0.191 0.000 1.107 340 T CA 1.489 63.698 62.100 0.182 0.000 1.118 340 T CB -0.441 68.521 68.868 0.156 0.000 0.889 340 T HN 0.512 nan 8.240 nan 0.000 0.506 341 H N 0.971 120.111 119.070 0.117 0.000 2.370 341 H HA 0.319 4.875 4.556 -0.000 0.000 0.304 341 H C 2.485 177.871 175.328 0.098 0.000 1.055 341 H CA 0.957 57.060 56.048 0.092 0.000 1.373 341 H CB -0.024 29.784 29.762 0.076 0.000 1.423 341 H HN 0.256 nan 8.280 nan 0.000 0.533 342 R N -0.299 120.239 120.500 0.064 0.000 2.115 342 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 342 R C 2.291 178.604 176.300 0.021 0.000 1.111 342 R CA 1.084 57.195 56.100 0.018 0.000 0.976 342 R CB -0.155 30.237 30.300 0.153 0.000 0.870 342 R HN 0.194 nan 8.270 nan 0.000 0.445 343 V N 1.185 121.167 119.914 0.115 0.000 2.490 343 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 343 V C 2.065 178.149 176.094 -0.017 0.000 1.061 343 V CA 1.405 63.767 62.300 0.103 0.000 1.064 343 V CB -0.299 31.677 31.823 0.254 0.000 0.670 343 V HN 0.289 nan 8.190 nan 0.000 0.461 344 I N 0.713 121.253 120.570 -0.050 0.000 2.584 344 I HA -0.086 4.084 4.170 -0.000 0.000 0.255 344 I C 2.412 178.453 176.117 -0.126 0.000 1.145 344 I CA 2.040 63.294 61.300 -0.077 0.000 1.462 344 I CB -1.361 36.608 38.000 -0.051 0.000 1.102 344 I HN 0.527 nan 8.210 nan 0.000 0.433 345 T N -0.726 113.705 114.554 -0.205 0.000 3.044 345 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 345 T C 1.076 175.713 174.700 -0.105 0.000 1.081 345 T CA -0.506 61.485 62.100 -0.181 0.000 1.040 345 T CB -0.137 68.550 68.868 -0.301 0.000 0.962 345 T HN 0.333 nan 8.240 nan 0.000 0.506 346 R N 2.388 122.830 120.500 -0.096 0.000 2.784 346 R HA 0.204 4.544 4.340 -0.000 0.000 0.266 346 R C 0.593 176.849 176.300 -0.073 0.000 1.044 346 R CA 0.238 56.296 56.100 -0.071 0.000 1.151 346 R CB 0.062 30.315 30.300 -0.078 0.000 1.037 346 R HN 0.267 nan 8.270 nan 0.000 0.478 347 N N 0.099 118.765 118.700 -0.056 0.000 2.227 347 N HA 0.067 4.807 4.740 -0.000 0.000 0.196 347 N C -0.384 175.091 175.510 -0.058 0.000 1.142 347 N CA 0.091 53.112 53.050 -0.050 0.000 0.887 347 N CB 0.590 39.060 38.487 -0.028 0.000 1.022 347 N HN 0.473 nan 8.380 nan 0.000 0.500 348 K N 0.000 120.361 120.400 -0.065 0.000 2.780 348 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 348 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 348 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543